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6-benzyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-3-carboxylic acid hydrochloride
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ID: Cs00340
CAS:156363-99-4 Supplier:Clousem SMILES:C1N(Cc2c(C1)[nH]c(=O)c(c2)C(=O)O)Cc1ccccc1.Cl FORMULA: C16H17ClN2O3
MASS: 320.7708
EXACT MASS: 320.0927701
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 C 5 C 6
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C 1 0.0000
N 2 1.5230 0.0000
C 3 2.6379 1.5230 0.0000
C 4 3.0460 2.6379 1.5230 0.0000
C 5 2.6379 3.0460 2.6379 1.5230 0.0000
C 6 1.5230 2.6379 3.0460 2.6379 1.5230 0.0000
C 7 4.5690 4.0295 2.6379 1.5230 2.6379 4.0295
C 8 5.4912 5.2758 4.0294 2.6379 3.0460 4.5689
C 9 5.2758 5.4912 4.5689 3.0460 2.6379 4.0294
N 10 4.0295 4.5690 4.0295 2.6379 1.5230 2.6379
O 11 6.6386 6.9793 6.0920 4.5690 4.0295 5.2758
C 12 6.9793 6.6386 5.2758 4.0295 4.5690 6.0920
O 13 7.6150 6.9793 5.4912 4.5690 5.4913 6.9792
O 14 8.0589 7.9137 6.6385 5.2758 5.4912 6.9792
C 15 2.6379 1.5230 2.6379 4.0294 4.5689 4.0295
C 16 3.0460 2.6379 4.0295 5.2758 5.4912 4.5690
C 17 2.6379 3.0460 4.5690 5.4912 5.2758 4.0295
C 18 4.0295 4.5690 6.0921 6.9793 6.6386 5.2759
C 19 5.2758 5.4912 6.9793 8.0589 7.9137 6.6386
C 20 5.4912 5.2758 6.6386 7.9137 8.0589 6.9793
C 21 4.5690 4.0295 5.2759 6.6386 6.9793 6.0921
Cl 22 6.6253 6.6728 5.5591 4.0808 4.0028 5.4445
C 7 C 8 C 9 N 10 O 11 C 12
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C 7 0.0000
C 8 1.5230 0.0000
C 9 2.6379 1.5230 0.0000
N 10 3.0460 2.6379 1.5230 0.0000
O 11 4.0295 2.6379 1.5230 2.6379 0.0000
C 12 2.6379 1.5230 2.6379 4.0295 3.0460 0.0000
O 13 3.0460 2.6379 4.0295 5.2758 4.5690 1.5230
O 14 4.0294 2.6379 3.0460 4.5689 2.6379 1.5230
C 15 5.2758 6.6385 6.9792 6.0920 8.4797 7.9137
C 16 6.6386 7.9137 8.0589 6.9793 9.5111 9.2641
C 17 6.9793 8.0589 7.9137 6.6386 9.2641 9.5111
C 18 8.4798 9.5111 9.2641 7.9138 10.5517 10.9826
C 19 9.5111 10.6609 10.5516 9.2641 11.8950 12.0884
C 20 9.2641 10.5516 10.6609 9.5111 12.0884 11.8950
C 21 7.9138 9.2641 9.5111 8.4798 10.9826 10.5517
Cl 22 3.1607 1.6423 1.4375 2.9545 1.3160 1.7300
O 13 O 14 C 15 C 16 C 17 C 18
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O 13 0.0000
O 14 2.6379 0.0000
C 15 8.0589 9.2640 0.0000
C 16 9.5111 10.5516 1.5230 0.0000
C 17 9.9870 10.6609 2.6379 1.5230 0.0000
C 18 11.4984 12.0884 4.0295 2.6379 1.5230 0.0000
C 19 12.4663 13.2771 4.5690 3.0460 2.6379 1.5230
C 20 12.0884 13.1895 4.0295 2.6379 3.0460 2.6379
C 21 10.6610 11.8950 2.6380 1.5230 2.6379 3.0460
Cl 22 3.2530 1.6304 8.1077 9.2906 9.2566 10.6407
C 19 C 20 C 21 Cl 22
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C 19 0.0000
C 20 1.5230 0.0000
C 21 2.6379 1.5230 0.0000
Cl 22 11.8908 11.9173 10.6998 0.0000
ATOMIC CHARGES
C 1 0.0789720019
N 2 -0.2647778298
C 3 0.1005853419
C 4 0.0079500676
C 5 0.0609419056
C 6 0.0629413823
C 7 0.0097125968
C 8 0.1371470295
C 9 0.2852799814
N 10 -0.2123010457
O 11 -0.2649765285
C 12 0.3924187445
O 13 -0.2403775170
O 14 -0.2403775170
C 15 0.0994063866
C 16 -0.0061336938
C 17 -0.0029174400
C 18 -0.0002787533
C 19 -0.0000189196
C 20 -0.0002787533
C 21 -0.0029174400
Cl 22 0.0000000000
BOND ANGLES
15 2 3 C3 N3 C3 120.000
2 3 4 N3 C3 Car 120.000
7 4 5 Car Car Car 119.999
4 5 6 Car Car C3 120.001
5 4 7 Car Car Car 119.999
4 7 8 Car Car Car 120.000
12 8 9 Cac Car Car 119.999
8 9 10 Car Car Nar 120.001
8 9 11 Car Car O2 119.999
11 9 10 O2 Car Nar 120.000
9 10 5 Car Nar Car 120.000
10 9 11 Nar Car O2 120.000
9 8 12 Car Car Cac 119.999
8 12 13 Car Cac O.co2 119.999
8 12 14 Car Cac O.co2 120.000
14 12 13 O.co2 Cac O.co2 120.001
13 12 14 O.co2 Cac O.co2 120.001
3 2 15 C3 N3 C3 120.000
2 15 16 N3 C3 Car 120.000
TORSION ANGLES
6 1 2 3 0.026
6 1 2 15 179.974
1 2 3 4 0.026
15 2 3 4 179.974
2 3 4 5 0.026
2 3 4 7 179.974
3 4 5 6 0.026
3 4 5 10 179.974
7 4 5 6 179.974
7 4 5 10 0.026
4 5 6 1 0.026
10 5 6 1 179.974
5 6 1 2 0.026
3 4 7 8 179.974
5 4 7 8 0.026
4 7 8 9 0.026
4 7 8 12 179.974
7 8 9 10 0.026
7 8 9 11 179.974
12 8 9 10 179.974
12 8 9 11 0.026
8 9 10 5 0.026
11 9 10 5 179.974
9 10 5 4 0.026
9 10 5 6 179.974
7 8 12 13 0.026
7 8 12 14 179.974
9 8 12 13 179.974
9 8 12 14 0.026
1 2 15 16 0.026
3 2 15 16 179.974
2 15 16 17 0.026
2 15 16 21 179.974
15 16 17 18 179.974
21 16 17 18 0.026
16 17 18 19 0.026
17 18 19 20 0.026
18 19 20 21 0.026
19 20 21 16 0.026
20 21 16 15 179.974
20 21 16 17 0.026
CHIRAL ATOMS
N 2 is chiral: counterclockwise
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