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5-Methoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride |
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ID: API-29002 CAS:103030-69-9 Supplier:APIchem SMILES:c12c(OC)cccc1CNCC2.Cl ChemMol.com FORMULA: C10H14ClNO
MASS: 199.6773
EXACT MASS: 199.0763918
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 Cl 5 C 6
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C 1 0.0000
N 2 1.5008 0.0000
C 3 0.7354 2.2363 0.0000
C 4 0.7500 1.3000 1.2859 0.0000
Cl 5 2.4142 0.9450 3.1450 2.0487 0.0000
C 6 1.2972 0.7541 1.9677 0.7468 1.3189 0.0000
O 7 1.2843 2.6906 0.7458 1.9699 3.6328 2.5815
C 8 0.7504 1.2993 1.2875 1.2993 2.2341 1.5000
C 9 1.4829 2.5792 1.2879 1.2792 3.2784 1.9612
C 10 1.3000 0.7500 1.9719 1.5008 1.5888 1.3014
C 11 1.2894 1.9727 1.4875 0.7375 2.5810 1.2833
C 12 1.2792 2.6837 0.7432 1.4787 3.5149 2.2255
C 13 1.4875 2.5877 1.2894 2.2375 3.5202 2.6911
O 7 C 8 C 9 C 10 C 11 C 12
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O 7 0.0000
C 8 1.4874 0.0000
C 9 1.9686 2.2333 0.0000
C 10 2.2378 0.7504 2.6860 0.0000
C 11 2.2333 1.9736 0.7411 2.2383 0.0000
C 12 1.2894 1.9669 0.7417 2.5792 1.2843 0.0000
C 13 0.7432 1.2885 2.5774 1.9755 2.6851 1.9682
C 13
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C 13 0.0000
ATOMIC CHARGES
C 1 0.0106250758
N 2 -0.2129355806
C 3 0.1344764391
C 4 -0.0058172803
Cl 5 0.0000000000
C 6 0.1147701262
O 7 -0.4717552271
C 8 0.0479510515
C 9 0.0028137065
C 10 0.0938538972
C 11 -0.0029864863
C 12 0.0365532184
C 13 0.2524510596
BOND ANGLES
2 6 4 N3 C3 Car 120.035
6 4 1 C3 Car Car 120.143
9 12 3 Car Car Car 120.301
12 3 1 Car Car Car 119.790
4 6 2 Car C3 N3 120.035
6 2 10 C3 N3 C3 119.822
3 12 9 Car Car Car 120.301
12 9 11 Car Car Car 120.021
TORSION ANGLES
6 2 10 8 0.026
7 3 1 4 179.974
7 3 1 8 0.026
12 3 1 4 0.026
12 3 1 8 179.974
6 4 1 3 179.974
6 4 1 8 0.026
11 4 1 3 0.026
11 4 1 8 179.974
2 6 4 1 0.026
2 6 4 11 179.974
13 7 3 1 0.026
13 7 3 12 179.974
10 8 1 3 179.974
10 8 1 4 0.026
12 9 11 4 0.026
2 10 8 1 0.026
9 11 4 1 0.026
9 11 4 6 179.974
9 12 3 1 0.026
9 12 3 7 179.974
4 6 2 10 0.026
3 12 9 11 0.026
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