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Amorolfine hydrochloride |
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ID: API-28665 CAS:106614-68-0 Supplier:APIchem SMILES:N1(C[C@@H](O[C@@H](C1)C)C)CC(Cc1ccc(C(CC)(C)C)cc1)C.Cl ChemMol.com FORMULA: C21H36ClNO
MASS: 353.9696
EXACT MASS: 353.2485425
INTERATOMIC DISTANCES
N 1 O 2 C 3 C 4 C 5 C 6
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N 1 0.0000
O 2 2.4978 0.0000
C 3 7.8077 9.7617 0.0000
C 4 6.6110 8.6542 1.2543 0.0000
C 5 1.2507 2.1634 9.0160 7.8036 0.0000
C 6 1.2500 2.1625 7.6049 6.4917 2.1654 0.0000
C 7 1.2471 3.7449 6.9642 5.7281 2.1625 2.1634
C 8 2.1625 1.2500 9.9205 8.7440 1.2471 2.4978
C 9 2.1654 1.2471 8.6625 7.6007 2.5000 1.2507
C 10 5.7281 7.6007 2.1667 1.2471 6.9603 5.4485
C 11 6.4917 8.7440 2.1676 1.2500 7.6007 6.6110
C 12 4.3292 6.6110 3.7521 2.4978 5.4485 4.5060
C 13 3.3096 5.7281 4.9992 3.7449 4.3333 3.7521
C 14 2.1667 4.5060 5.7281 4.5020 3.3096 2.5014
C 15 4.5060 6.4917 3.3096 2.1625 5.7281 4.3292
C 16 5.4485 7.8036 3.3083 2.1634 6.4958 5.7281
Cl 17 12.3054 14.4042 4.7042 5.7500 13.4563 12.2417
C 18 8.7522 10.8250 1.2507 2.1708 9.9245 8.6625
C 19 7.5573 9.2754 1.2507 1.7698 8.8001 7.1609
C 20 8.7213 10.5065 1.2507 2.4189 9.9548 8.3802
C 21 3.3054 2.1654 11.1099 9.9164 2.1625 3.7484
C 22 3.3074 2.1634 8.7522 7.8036 3.7500 2.1654
C 23 2.5014 4.3292 5.4485 4.3250 3.7521 2.1667
C 24 9.9205 11.9206 2.1625 3.3096 11.1099 9.7617
H 25 11.0625 13.1542 3.4693 4.5000 12.2197 10.9917
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 3.3014 0.0000
C 9 3.3055 2.1634 0.0000
C 10 5.0027 7.8036 6.4958 0.0000
C 11 5.4485 8.6542 7.8036 2.1634 0.0000
C 12 3.3096 6.4917 5.7281 2.1654 2.1625 0.0000
C 13 2.1708 5.4485 5.0027 3.3055 3.3014 1.2471
C 14 1.2543 4.3292 3.7521 3.7484 4.3250 2.1625
C 15 3.7521 6.6110 5.4485 1.2507 2.4978 1.2500
C 16 4.3333 7.6007 6.9603 2.5000 1.2471 1.2507
Cl 17 11.3189 14.4583 13.3396 6.8577 5.8843 8.0106
C 18 7.8117 10.8969 9.7658 3.3096 2.5050 4.5100
C 19 6.8815 9.5847 8.1102 1.8842 2.9942 3.9550
C 20 7.9753 10.7805 9.3505 2.9945 3.4182 4.8752
C 21 4.3250 1.2507 3.3055 9.0120 9.7575 7.6007
C 22 4.3288 3.3061 1.2500 6.6150 8.1943 6.2499
C 23 2.1676 4.5060 3.3096 3.3054 4.5020 2.4978
C 24 9.0160 12.0510 10.8250 4.3292 3.7521 5.7281
H 25 10.0883 13.2135 12.0912 5.6141 4.6704 6.7787
C 13 C 14 C 15 C 16 Cl 17 C 18
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C 13 0.0000
C 14 1.2507 0.0000
C 15 2.1634 2.4978 0.0000
C 16 2.1625 3.3054 2.1654 0.0000
Cl 17 9.1851 10.1522 7.9125 7.0819 0.0000
C 18 5.7281 6.6150 4.3333 3.7521 3.5792 0.0000
C 19 5.1537 5.6278 3.1319 3.9009 5.5566 2.4159
C 20 6.1143 6.7233 4.2348 4.5424 4.3840 1.7687
C 21 6.4958 5.4485 7.8036 8.6583 15.6006 12.0550
C 22 5.7306 4.5087 5.7281 7.5005 13.4563 9.9245
C 23 2.1654 1.2500 2.1625 3.7484 10.0750 6.4958
C 24 6.9564 7.8036 5.4485 4.9992 2.5769 1.2471
H 25 7.9655 8.9131 6.6625 5.8858 1.2500 2.3292
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 1.2500 0.0000
C 21 10.8111 11.9976 0.0000
C 22 8.0392 9.2890 4.3288 0.0000
C 23 5.0832 6.2745 5.7281 3.7521 0.0000
C 24 2.9906 1.8808 13.2259 10.8969 7.6007 0.0000
H 25 4.3840 3.2693 14.3604 12.2197 8.8250 1.3975
H 25
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H 25 0.0000
ATOMIC CHARGES
N 1 -0.2685902147
O 2 -0.3558817104
C 3 0.0189208024
C 4 -0.0228197242
C 5 0.1020281626
C 6 0.1020281626
C 7 0.0725288934
C 8 0.1311563182
C 9 0.1311563182
C 10 -0.0046091476
C 11 -0.0046091476
C 12 -0.0221617411
C 13 0.0277257198
C 14 0.0203415654
C 15 -0.0045887914
C 16 -0.0045887914
Cl 17 -0.1453996612
C 18 0.0040453485
C 19 0.0043690128
C 20 0.0043690128
C 21 0.0335354014
C 22 0.0335354014
C 23 0.0017747915
C 24 0.0003343576
H 25 0.1453996612
BOND ANGLES
8 2 9 C3 O3 C3 120.077
2 9 6 O3 C3 C3 119.941
2 9 22 O3 C3 C3 120.077
11 4 10 Car Car Car 120.077
4 10 15 Car Car Car 119.941
21 8 5 C3 C3 C3 119.941
8 5 1 C3 C3 N3 119.941
22 9 6 C3 C3 C3 119.982
9 6 1 C3 C3 N3 119.982
5 8 21 C3 C3 C3 119.941
6 9 22 C3 C3 C3 119.982
9 2 8 C3 O3 C3 120.077
2 8 5 O3 C3 C3 120.077
2 8 21 O3 C3 C3 119.982
10 4 11 Car Car Car 120.077
4 11 16 Car Car Car 120.077
TORSION ANGLES
8 2 9 6 0.026
8 2 9 22 179.974
18 3 4 10 179.974
18 3 4 11 0.026
19 3 4 10 0.026
19 3 4 11 179.974
20 3 4 10 0.026
20 3 4 11 179.974
3 4 10 15 179.974
11 4 10 15 0.026
8 5 1 6 0.026
8 5 1 7 179.974
9 6 1 5 0.026
9 6 1 7 179.974
14 7 1 5 179.974
14 7 1 6 0.026
21 8 5 1 179.974
2 8 5 1 0.026
2 9 6 1 0.026
22 9 6 1 179.974
4 10 15 12 0.026
4 11 16 12 0.026
15 12 13 14 0.026
16 12 13 14 179.974
12 13 14 7 179.974
12 13 14 23 0.026
13 14 7 1 179.974
23 14 7 1 0.026
10 15 12 13 179.974
10 15 12 16 0.026
11 16 12 13 179.974
11 16 12 15 0.026
24 18 3 4 179.974
24 18 3 19 0.026
24 18 3 20 0.026
9 2 8 5 0.026
9 2 8 21 179.974
3 4 11 16 179.974
10 4 11 16 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 3 is chiral: counterclockwise
C 8 is chiral: counterclockwise
C 9 is chiral: clockwise
C 14 is chiral: counterclockwise
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