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2-Amino-3-benzly-5-(4-hydroxyphenyl) pyrazine |
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ID: 6786 CAS:37156-84-6 Supplier:SYNCHEM OHG SMILES:c1c(nc(c(n1)N)Cc1ccccc1)c1ccc(cc1)O FORMULA: C17H15N3O
MASS: 277.3205
EXACT MASS: 277.1215121
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 N 6
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C 1 0.0000
C 2 0.8274 0.0000
N 3 1.4310 0.8255 0.0000
C 4 1.6520 1.4312 0.8271 0.0000
C 5 1.4273 1.6525 1.4341 0.8305 0.0000
N 6 0.8229 1.4305 1.6530 1.4326 0.8241 0.0000
N 7 2.1808 2.4775 2.1880 1.4339 0.8250 1.4283
C 8 1.4312 0.8250 1.4296 2.1853 2.4775 2.1835
C 9 1.6494 1.4273 2.1820 2.8585 2.9734 2.4723
C 10 2.4737 2.1802 2.8564 3.5962 3.7791 3.2966
C 11 2.9744 2.4729 2.9733 3.7813 4.1254 3.7787
C 12 2.8557 2.1774 2.4692 3.2963 3.7785 3.5921
C 13 2.1811 1.4246 1.6463 2.4734 2.9741 2.8551
O 14 3.7807 3.2979 3.7791 4.5939 4.9505 4.5916
C 15 2.4770 2.1854 1.4316 0.8251 1.4345 2.1864
C 16 2.9774 2.4778 1.6523 1.4290 2.1885 2.8616
C 17 2.8594 2.1835 1.4284 1.6484 2.4789 2.9763
C 18 3.5971 2.8577 2.1811 2.4727 3.3032 3.7816
C 19 4.2885 3.5970 2.8575 2.9729 3.7847 4.3674
C 20 4.3649 3.7806 2.9734 2.8534 3.5968 4.2860
C 21 3.7793 3.2993 2.4738 2.1786 2.8592 3.5956
N 7 C 8 C 9 C 10 C 11 C 12
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N 7 0.0000
C 8 3.3025 0.0000
C 9 3.7791 0.8243 0.0000
C 10 4.5915 1.4268 0.8243 0.0000
C 11 4.9504 1.6479 1.4291 0.8258 0.0000
C 12 4.5915 1.4245 1.6501 1.4318 0.8293 0.0000
C 13 3.7806 0.8219 1.4283 1.6504 1.4305 0.8229
O 14 5.7755 2.4729 2.1832 1.4304 0.8251 1.4334
C 15 1.6571 2.8612 3.5975 4.2880 4.3675 3.7781
C 16 2.4821 2.9786 3.7834 4.3682 4.2903 3.5948
C 17 2.9796 2.4776 3.3019 3.7828 3.5990 2.8561
C 18 3.7852 2.9765 3.7826 4.1278 3.7842 2.9736
C 19 4.1306 3.7835 4.5962 4.9537 4.5980 3.7808
C 20 3.7824 4.1277 4.9520 5.4132 5.1573 4.3664
C 21 2.9779 3.7818 4.5932 5.1525 5.0202 4.2844
C 13 O 14 C 15 C 16 C 17 C 18
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C 13 0.0000
O 14 2.1843 0.0000
C 15 2.9747 5.1539 0.0000
C 16 2.8598 5.0215 0.8250 0.0000
C 17 2.1843 4.2895 1.4282 0.8253 0.0000
C 18 2.4773 4.3690 2.1811 1.4278 0.8243 0.0000
C 19 3.3033 5.1567 2.4735 1.6485 1.4291 0.8259
C 20 3.7839 5.7806 2.1775 1.4244 1.6501 1.4319
C 21 3.5964 5.7178 1.4247 0.8215 1.4283 1.6505
C 19 C 20 C 21
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C 19 0.0000
C 20 0.8293 0.0000
C 21 1.4305 0.8228 0.0000
ATOMIC CHARGES
C 1 0.1194496266
C 2 0.1001205949
N 3 -0.2448534609
C 4 0.0979823237
C 5 0.1836684105
N 6 -0.2233496933
N 7 -0.1059197729
C 8 0.0193789857
C 9 0.0048272959
C 10 0.0420773226
C 11 0.1957464771
C 12 0.0420773226
C 13 0.0048272959
O 14 -0.2865702154
C 15 0.0750546157
C 16 -0.0161066731
C 17 -0.0038837160
C 18 -0.0003116293
C 19 -0.0000197650
C 20 -0.0003116293
C 21 -0.0038837160
BOND ANGLES
8 2 3 Car Car Nar 120.035
2 3 4 Car Nar Car 120.000
7 5 6 Npl Car Nar 120.020
5 6 1 Car Nar Car 120.135
14 11 12 O3 Car Car 120.100
11 12 13 Car Car Car 119.951
12 11 14 Car Car O3 120.100
6 5 7 Nar Car Npl 120.020
5 4 15 Car Car C3 120.102
4 15 16 Car C3 Car 119.992
3 2 8 Nar Car Car 120.035
2 8 9 Car Car Car 119.859
15 4 5 C3 Car Car 120.102
4 5 6 Car Car Nar 119.956
4 5 7 Car Car Npl 120.024
TORSION ANGLES
1 2 3 4 0.026
8 2 3 4 179.974
9 10 11 12 0.026
9 10 11 14 179.974
7 5 6 1 179.974
4 5 6 1 0.026
10 11 12 13 0.026
14 11 12 13 179.974
5 6 1 2 0.026
11 12 13 8 0.026
12 13 8 2 179.974
12 13 8 9 0.026
6 1 2 3 0.026
6 1 2 8 179.974
3 4 15 16 0.026
5 4 15 16 179.974
2 3 4 15 179.974
2 3 4 5 0.026
4 15 16 17 0.026
4 15 16 21 179.974
3 2 8 13 0.026
3 2 8 9 179.974
1 2 8 13 179.974
1 2 8 9 0.026
15 16 17 18 179.974
21 16 17 18 0.026
16 17 18 19 0.026
13 8 9 10 0.026
2 8 9 10 179.974
17 18 19 20 0.026
15 4 5 6 179.974
15 4 5 7 0.026
3 4 5 6 0.026
3 4 5 7 179.974
18 19 20 21 0.026
8 9 10 11 0.026
19 20 21 16 0.026
20 21 16 15 179.974
20 21 16 17 0.026
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