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3-Cyclopropylanisol |
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ID: 6770 CAS:54134-93-9 Supplier:SYNCHEM OHG SMILES:c1cc(cc(c1)C1CC1)OC FORMULA: C10H12O
MASS: 148.2017
EXACT MASS: 148.0888150
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.8274 0.0000
C 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
C 6 0.8229 1.4305 1.6530 1.4326 0.8241 0.0000
O 7 2.1851 1.4294 0.8250 1.4308 2.1886 2.4780
C 8 2.4776 1.6502 1.4289 2.1848 2.8630 2.9769
C 9 2.1808 2.4775 2.1880 1.4339 0.8250 1.4283
C 10 2.9940 3.2182 2.7988 1.9792 1.5930 2.2519
C 11 2.7907 3.2187 3.0031 2.2601 1.5943 1.9744
O 7 C 8 C 9 C 10 C 11
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O 7 0.0000
C 8 0.8250 0.0000
C 9 2.8647 3.6020 0.0000
C 10 3.3557 4.1486 0.8236 0.0000
C 11 3.6908 4.4234 0.8262 0.8250 0.0000
ATOMIC CHARGES
C 1 0.0027895905
C 2 0.0368797638
C 3 0.1384193451
C 4 0.0326273930
C 5 -0.0194936087
C 6 -0.0040772368
O 7 -0.4714372599
C 8 0.2524663787
C 9 0.0224530649
C 10 0.0046862847
C 11 0.0046862847
BOND ANGLES
9 5 6 C3 Car Car 120.020
5 6 1 Car Car Car 120.135
4 3 7 Car Car O3 120.001
3 7 8 Car O3 C3 119.997
7 3 4 O3 Car Car 120.001
3 4 5 Car Car Car 119.794
6 5 9 Car Car C3 120.020
5 9 11 Car C3 C3 149.841
TORSION ANGLES
9 5 6 1 179.974
4 5 6 1 0.026
5 6 1 2 0.026
6 1 2 3 0.026
4 3 7 8 179.974
2 3 7 8 0.026
7 3 4 5 179.974
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
1 2 3 7 179.974
1 2 3 4 0.026
CHIRAL ATOMS
C 9 is chiral: counterclockwise
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