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4-Morpholinophenylboronic acid |
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ID: API-9484 CAS:186498-02-2 Supplier:APIchem SMILES:O1CCN(CC1)c1ccc(cc1)[B](O)O ChemMol.com FORMULA: C10H14BNO3
MASS: 207.0341
EXACT MASS: 207.1066737
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 C 5 C 6
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O 1 0.0000
O 2 6.5574 0.0000
O 3 6.5574 1.7320 0.0000
N 4 2.0000 4.5826 4.5826 0.0000
C 5 1.7320 5.0000 5.2915 1.0000 0.0000
C 6 1.7320 5.2915 5.0000 1.0000 1.7320 0.0000
C 7 1.0000 6.0000 6.2450 1.7320 1.0000 2.0000
C 8 1.0000 6.2450 6.0000 1.7320 2.0000 1.0000
C 9 3.0000 3.6055 3.6055 1.0000 1.7320 1.7320
C 10 3.6055 3.0000 3.4641 1.7320 2.0000 2.6457
C 11 3.6055 3.4641 3.0000 1.7320 2.6457 2.0000
C 12 4.5826 2.0000 2.6457 2.6457 3.0000 3.4641
C 13 4.5826 2.6457 2.0000 2.6457 3.4641 3.0000
C 14 5.0000 1.7320 1.7320 3.0000 3.6055 3.6055
B 15 6.0000 1.0000 1.0000 4.0000 4.5826 4.5826
H 16 2.0295 5.1441 5.6193 1.5968 0.6200 2.3451
H 17 2.3451 4.4225 4.8262 1.0812 0.6200 2.0294
H 18 2.3451 4.8263 4.4225 1.0813 2.0295 0.6200
H 19 2.0295 5.6193 5.1441 1.5968 2.3451 0.6200
H 20 1.0812 6.5860 6.8637 2.3451 1.5967 2.5067
H 21 1.5968 5.9239 6.3409 2.0295 1.0812 2.5068
H 22 1.5968 6.3409 5.9239 2.0295 2.5068 1.0812
H 23 1.0813 6.8637 6.5860 2.3451 2.5068 1.5967
H 24 3.4849 3.3533 4.0130 1.8396 1.7732 2.8291
H 25 3.4849 4.0130 3.3533 1.8397 2.8292 1.7733
H 26 5.0104 1.7732 2.8291 3.1407 3.3533 4.0130
H 27 5.0104 2.8292 1.7733 3.1408 4.0130 3.3533
H 28 7.1725 0.6200 1.8396 5.1927 5.6200 5.8808
H 29 7.1725 1.8396 0.6200 5.1927 5.8808 5.6200
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 2.6457 2.6457 0.0000
C 10 3.0000 3.4641 1.0000 0.0000
C 11 3.4641 3.0000 1.0000 1.7320 0.0000
C 12 4.0000 4.3589 1.7320 1.0000 2.0000 0.0000
C 13 4.3589 4.0000 1.7320 2.0000 1.0000 1.7320
C 14 4.5826 4.5826 2.0000 1.7320 1.7320 1.0000
B 15 5.5678 5.5678 3.0000 2.6457 2.6457 1.7320
H 16 1.0812 2.5068 2.1829 2.1944 3.1512 3.1671
H 17 1.5967 2.5067 1.4155 1.4332 2.4059 2.4267
H 18 2.5068 1.5967 1.4156 2.4059 1.4332 3.1022
H 19 2.5068 1.0812 2.1829 3.1512 2.1944 3.8917
H 20 0.6200 2.0294 3.2657 3.5889 4.0760 4.5875
H 21 0.6200 2.3451 2.8113 2.9561 3.7220 3.9399
H 22 2.3451 0.6200 2.8113 3.7220 2.9561 4.5429
H 23 2.0295 0.6200 3.2657 4.0761 3.5889 4.9779
H 24 2.7431 3.5191 1.4157 0.6200 2.2900 1.4158
H 25 3.5192 2.7431 1.4158 2.2901 0.6201 2.6200
H 26 4.3433 4.8707 2.2900 1.4158 2.6199 0.6200
H 27 4.8708 4.3433 2.2901 2.6200 1.4158 2.2901
H 28 6.6200 6.8428 4.2100 3.6200 4.0130 2.6200
H 29 6.8428 6.6200 4.2100 4.0130 3.6200 3.1407
C 13 C 14 B 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.0000 0.0000
B 15 1.7320 1.0000 0.0000
H 16 3.8917 3.8982 4.8385 0.0000
H 17 3.1021 3.1102 4.0630 0.7971 0.0000
H 18 2.4267 3.1102 4.0630 2.6463 2.1561 0.0000
H 19 3.1671 3.8982 4.8385 2.9532 2.6462 0.7971
H 20 4.9779 5.1957 6.1774 1.5278 2.1652 3.0556
H 21 4.5429 4.6339 5.5908 0.7846 1.5278 2.9499
H 22 3.9399 4.6339 5.5908 3.0556 2.9498 1.5278
H 23 4.5875 5.1957 6.1774 2.9499 3.0556 2.1652
H 24 2.6199 2.2900 3.1407 1.7992 1.1541 2.7169
H 25 1.4158 2.2901 3.1408 3.3947 2.7169 1.1541
H 26 2.2900 1.4157 1.8396 3.4185 2.7467 3.6870
H 27 0.6201 1.4158 1.8397 4.4691 3.6870 2.7467
H 28 3.1407 2.2901 1.4158 5.7602 5.0419 5.3995
H 29 2.6200 2.2901 1.4158 6.1882 5.3995 5.0419
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.9498 0.0000
H 21 3.0556 0.7971 0.0000
H 22 0.7846 2.6462 2.9532 0.0000
H 23 1.5278 2.1561 2.6463 0.7971 0.0000
H 24 3.3946 3.2887 2.5834 3.8678 4.1067 0.0000
H 25 1.7992 4.1067 3.8679 2.5833 3.2887 2.8059
H 26 4.4690 4.9034 4.2029 5.0942 5.4857 1.6200
H 27 3.4185 5.4857 5.0943 4.2029 4.9034 3.2400
H 28 6.1882 7.2057 6.5409 6.9208 7.4604 3.9665
H 29 5.7602 7.4603 6.9208 6.5409 7.2057 4.5379
H 25 H 26 H 27 H 28 H 29
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H 25 0.0000
H 26 3.2400 0.0000
H 27 1.6200 2.8059 0.0000
H 28 4.5380 2.3716 3.2380 0.0000
H 29 3.9665 3.2379 2.3716 1.7320 0.0000
ATOMIC CHARGES
O 1 0.0000000000
O 2 0.0000000000
O 3 0.0000000000
N 4 0.0000000000
C 5 0.0000000000
C 6 0.0000000000
C 7 0.0000000000
C 8 0.0000000000
C 9 0.0000000000
C 10 0.0000000000
C 11 0.0000000000
C 12 0.0000000000
C 13 0.0000000000
C 14 0.0000000000
B 15 0.0000000000
H 16 0.0000000000
H 17 0.0000000000
H 18 0.0000000000
H 19 0.0000000000
H 20 0.0000000000
H 21 0.0000000000
H 22 0.0000000000
H 23 0.0000000000
H 24 0.0000000000
H 25 0.0000000000
H 26 0.0000000000
H 27 0.0000000000
H 28 0.0000000000
H 29 0.0000000000
BOND ANGLES
8 1 7 C3 O3 C3 119.999
1 7 20 O3 C3 HC 79.995
1 7 21 O3 C3 HC 160.002
7 1 8 C3 O3 C3 119.999
1 8 22 O3 C3 HC 160.002
1 8 23 O3 C3 HC 80.004
28 2 15 HO O3 B2 120.001
15 2 28 B2 O3 HO 120.001
29 3 15 HO O3 B2 120.001
15 3 29 B2 O3 HO 120.001
6 4 5 C3 Npl C3 119.999
4 5 7 Npl C3 C3 120.001
4 5 16 Npl C3 HC 160.002
4 5 17 Npl C3 HC 79.995
9 4 5 Car Npl C3 120.001
4 5 7 Npl C3 C3 120.001
4 5 16 Npl C3 HC 160.002
4 5 17 Npl C3 HC 79.995
5 4 6 C3 Npl C3 119.999
4 6 8 Npl C3 C3 120.001
4 6 18 Npl C3 HC 80.004
4 6 19 Npl C3 HC 160.002
9 4 6 Car Npl C3 120.001
4 6 8 Npl C3 C3 120.001
4 6 18 Npl C3 HC 80.004
4 6 19 Npl C3 HC 160.002
5 4 9 C3 Npl Car 120.001
4 9 10 Npl Car Car 120.001
4 9 11 Npl Car Car 120.001
6 4 9 C3 Npl Car 120.001
4 9 10 Npl Car Car 120.001
4 9 11 Npl Car Car 120.001
16 5 7 HC C3 C3 79.997
5 7 20 C3 C3 HC 160.004
5 7 21 C3 C3 HC 79.997
17 5 7 HC C3 C3 160.004
5 7 20 C3 C3 HC 160.004
5 7 21 C3 C3 HC 79.997
7 5 16 C3 C3 HC 79.997
17 5 16 HC C3 HC 80.007
7 5 17 C3 C3 HC 160.004
16 5 17 HC C3 HC 80.007
18 6 8 HC C3 C3 159.996
6 8 22 C3 C3 HC 79.997
6 8 23 C3 C3 HC 159.996
19 6 8 HC C3 C3 79.997
6 8 22 C3 C3 HC 79.997
6 8 23 C3 C3 HC 159.996
8 6 18 C3 C3 HC 159.996
19 6 18 HC C3 HC 79.999
8 6 19 C3 C3 HC 79.997
18 6 19 HC C3 HC 79.999
21 7 20 HC C3 HC 80.007
20 7 21 HC C3 HC 80.007
23 8 22 HC C3 HC 79.999
22 8 23 HC C3 HC 79.999
11 9 10 Car Car Car 119.999
9 10 12 Car Car Car 120.001
9 10 24 Car Car HC 119.998
10 9 11 Car Car Car 119.999
9 11 13 Car Car Car 120.001
9 11 25 Car Car HC 120.002
24 10 12 HC Car Car 120.002
10 12 14 Car Car Car 120.001
10 12 26 Car Car HC 120.002
12 10 24 Car Car HC 120.002
25 11 13 HC Car Car 119.997
11 13 14 Car Car Car 120.001
11 13 27 Car Car HC 119.997
13 11 25 Car Car HC 119.997
26 12 14 HC Car Car 119.998
12 14 15 Car Car B2 120.001
14 12 26 Car Car HC 119.998
27 13 14 HC Car Car 120.002
13 14 15 Car Car B2 120.001
14 13 27 Car Car HC 120.002
TORSION ANGLES
8 1 7 5 0.026
8 1 7 20 179.974
8 1 7 21 179.974
7 1 8 6 0.026
7 1 8 22 179.974
7 1 8 23 179.974
28 2 15 3 0.026
28 2 15 14 179.974
29 3 15 2 0.026
29 3 15 14 179.974
6 4 5 7 0.026
6 4 5 16 179.974
6 4 5 17 179.974
9 4 5 7 179.974
9 4 5 16 0.026
9 4 5 17 0.026
5 4 6 8 0.026
5 4 6 18 179.974
5 4 6 19 179.974
9 4 6 8 179.974
9 4 6 18 0.026
9 4 6 19 0.026
5 4 9 10 0.026
5 4 9 11 179.974
6 4 9 10 179.974
6 4 9 11 0.026
4 5 7 1 0.026
4 5 7 20 179.974
4 5 7 21 179.974
16 5 7 1 179.974
16 5 7 20 0.026
16 5 7 21 0.026
17 5 7 1 179.974
17 5 7 20 0.026
17 5 7 21 0.026
4 6 8 1 0.026
4 6 8 22 179.974
4 6 8 23 179.974
18 6 8 1 179.974
18 6 8 22 0.026
18 6 8 23 0.026
19 6 8 1 179.974
19 6 8 22 0.026
19 6 8 23 0.026
4 9 10 12 179.974
4 9 10 24 0.026
11 9 10 12 0.026
11 9 10 24 179.974
4 9 11 13 179.974
4 9 11 25 0.026
10 9 11 13 0.026
10 9 11 25 179.974
9 10 12 14 0.026
9 10 12 26 179.974
24 10 12 14 179.974
24 10 12 26 0.026
9 11 13 14 0.026
9 11 13 27 179.974
25 11 13 14 179.974
25 11 13 27 0.026
10 12 14 13 0.026
10 12 14 15 179.974
26 12 14 13 179.974
26 12 14 15 0.026
11 13 14 12 0.026
11 13 14 15 179.974
27 13 14 12 179.974
27 13 14 15 0.026
12 14 15 2 0.026
12 14 15 3 179.974
13 14 15 2 179.974
13 14 15 3 0.026
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