Molecule

ID:91092

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈O
Molecular Mass
180.20202
Exact Mass
180.05751488
Charge
0
InChI
InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H
InChIKey
YLQWCDOCJODRMT-UHFFFAOYSA-N
Canonic Smiles
O=C1c2ccccc2-c2c1cccc2
Isomeric Smiles
O=C1c2c(cccc2)c2c1cccc2
Calculated Properties
JChem
LogD (pH = 7.4)
3.11
LogD (pH = 5.5)
3.11
Log P
3.11
Rotatable Bonds
0
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-7.55
Polar Surface Area
17.07
Polarizability
19.49
Molar Refractivity
55.71
LOG S
-4.53
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
Molecule Details
References
Bioactivity
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