Molecule

ID:88692

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₂
Molecular Mass
200.23318
Exact Mass
200.08372962
Charge
0
InChI
InChI=1S/C13H12O2/c14-13(15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,14,15)
InChIKey
PRLKVVMRQFFIOQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cccc2c1cccc2
Isomeric Smiles
O=C(CCc1c2c(ccc1)cccc2)O
Calculated Properties
JChem
Acid pKa
4.8784213
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3309214
LogD (pH = 7.4)
0.56283724
Log P
3.0450394
Molar Refractivity
58.4168
Polarizability
23.901344
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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