Mrv2104 06072104182D          

 11 11  0  0  0  0            999 V2000
10001.127210000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.842010000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.556810000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2737 9999.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4231 9999.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.416110000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.701610000.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.987110000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9870 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7015 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4161 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  1  6  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000050

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(\C=C\C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+

> <INCHI_KEY>
RUVINXPYWBROJD-ONEGZZNKSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.205

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.505205279719657e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
17.458738307727003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
2.9389116129999997

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.822404266999745

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
47.881

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anethole

> <JCHEM_VEBER_RULE>
1

$$$$