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(3-Cyclopropoxyphenyl)methanol |
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ID: 6808 CAS:1098182-89-8 Supplier:SYNCHEM OHG SMILES:c1(cccc(c1)CO)OC1CC1 FORMULA: C10H12O2
MASS: 164.2011
EXACT MASS: 164.0837296
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 1.4308 0.8255 0.0000
C 4 1.6520 1.4313 0.8272 0.0000
C 5 1.4272 1.6525 1.4341 0.8306 0.0000
C 6 0.8228 1.4305 1.6530 1.4328 0.8241 0.0000
C 7 2.1807 2.4775 2.1880 1.4339 0.8250 1.4283
O 8 2.8567 2.9780 2.4811 1.6540 1.4295 2.1824
O 9 0.8251 1.4303 2.1842 2.4770 2.1804 1.4264
C 10 1.4290 1.6500 2.4755 2.9762 2.8562 2.1803
C 11 2.2507 2.3965 3.2130 3.7724 3.6779 2.9912
C 12 1.9722 1.8402 2.6051 3.2700 3.3434 2.7882
C 7 O 8 O 9 C 10 C 11 C 12
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C 7 0.0000
O 8 0.8251 0.0000
O 9 2.8547 3.5939 0.0000
C 10 3.5936 4.2857 0.8250 0.0000
C 11 4.4108 5.1074 1.5907 0.8217 0.0000
C 12 4.1366 4.7504 1.5917 0.8236 0.8250 0.0000
ATOMIC CHARGES
C 1 0.1381376530
C 2 0.0368769407
C 3 0.0028685579
C 4 -0.0015442177
C 5 0.0135835082
C 6 0.0351538740
C 7 0.2086940966
O 8 -0.2151706899
O 9 -0.4791800848
C 10 0.1661396896
C 11 0.0472203362
C 12 0.0472203362
BOND ANGLES
9 1 2 O3 Car Car 119.906
1 2 3 Car Car Car 119.930
6 5 7 Car Car C3 120.020
5 7 8 Car C3 O3 120.073
2 1 9 Car Car O3 119.906
1 9 10 Car O3 C3 119.996
7 5 6 C3 Car Car 120.020
5 6 1 Car Car Car 120.126
TORSION ANGLES
5 6 1 2 0.026
5 6 1 9 179.974
6 1 2 3 0.026
9 1 2 3 179.974
4 5 7 8 0.026
6 5 7 8 179.974
2 3 4 5 0.026
6 1 9 10 179.974
2 1 9 10 0.026
3 4 5 7 179.974
3 4 5 6 0.026
1 9 10 11 179.974
1 9 10 12 0.026
12 11 10 9 179.974
12 11 10 12 0.026
10 12 11 10 0.026
9 10 12 11 179.974
11 10 12 11 0.026
1 2 3 4 0.026
7 5 6 1 179.974
4 5 6 1 0.026
CHIRAL ATOMS
C 10 is chiral: counterclockwise
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