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1-Cyclopropyl-2,6-dihydroxybenzene |
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ID: 6774 Supplier:SYNCHEM OHG SMILES:c1ccc(c(c1O)C1CC1)O FORMULA: C9H10O2
MASS: 150.1745
EXACT MASS: 150.0680796
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.8273 0.0000
C 3 1.4309 0.8255 0.0000
C 4 1.6520 1.4312 0.8271 0.0000
C 5 1.4273 1.6525 1.4341 0.8306 0.0000
C 6 0.8229 1.4305 1.6530 1.4327 0.8241 0.0000
O 7 1.4267 2.1839 2.4780 2.1869 1.4277 0.8250
O 8 2.4770 2.1854 1.4316 0.8250 1.4345 2.1864
C 9 2.1808 2.4775 2.1880 1.4340 0.8250 1.4283
C 10 2.9940 3.2182 2.7987 1.9792 1.5930 2.2519
C 11 2.7907 3.2186 3.0030 2.2601 1.5943 1.9743
O 7 O 8 C 9 C 10 C 11
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O 7 0.0000
O 8 2.8622 0.0000
C 9 1.6486 1.6571 0.0000
C 10 2.3968 1.8529 0.8236 0.0000
C 11 1.8420 2.4092 0.8261 0.8250 0.0000
ATOMIC CHARGES
C 1 0.0419045054
C 2 0.0065417876
C 3 0.0419045054
C 4 0.1947689581
C 5 0.0552510131
C 6 0.1947689581
O 7 -0.2868017619
O 8 -0.2868017619
C 9 0.0286662691
C 10 0.0048987635
C 11 0.0048987635
BOND ANGLES
9 5 6 C3 Car Car 120.020
5 6 1 Car Car Car 120.129
5 6 7 Car Car O3 119.937
7 6 1 O3 Car Car 119.934
6 1 2 Car Car Car 120.184
1 6 7 Car Car O3 119.934
5 4 8 Car Car O3 120.096
6 5 9 Car Car C3 120.020
5 9 11 Car C3 C3 149.845
8 4 5 O3 Car Car 120.096
4 5 6 Car Car Car 119.956
4 5 9 Car Car C3 120.024
TORSION ANGLES
9 5 6 1 179.974
9 5 6 7 0.026
4 5 6 1 0.026
4 5 6 7 179.974
5 6 1 2 0.026
7 6 1 2 179.974
6 1 2 3 0.026
2 3 4 8 179.974
2 3 4 5 0.026
6 5 9 10 179.974
6 5 9 11 0.026
4 5 9 10 0.026
4 5 9 11 179.974
11 10 9 5 179.974
11 10 9 11 0.026
9 11 10 9 0.026
5 9 11 10 179.974
10 9 11 10 0.026
3 4 5 6 0.026
3 4 5 9 179.974
8 4 5 6 179.974
8 4 5 9 0.026
1 2 3 4 0.026
CHIRAL ATOMS
C 9 is chiral: counterclockwise
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