Molecule

ID:115388

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-2-7-13-8-6-9-10(12(13)15)4-3-5-11(9)14/h3-6,8,14H,2,7H2,1H3
InChIKey
NAZDTCOZWQNPGX-UHFFFAOYSA-N
Canonic Smiles
CCCn1ccc2c(c1=O)cccc2O
Isomeric Smiles
c1(=O)c2c(ccn1CCC)c(O)ccc2
Calculated Properties
JChem
Acid pKa
8.705536
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.123402
LogD (pH = 7.4)
2.1028366
Log P
2.1236708
Molar Refractivity
59.586
Polarizability
22.07248
Polar Surface Area
40.54
Rotatable Bonds
2
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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