Molecule

ID:12676

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO₃
Molecular Mass
255.26862
Exact Mass
255.08954328
Charge
0
InChI
InChI=1S/C15H13NO3/c17-14-7-12(5-6-13(14)15(18)19)16-8-10-3-1-2-4-11(10)9-16/h1-7,17H,8-9H2,(H,18,19)
InChIKey
DFOUMKWDEKEKKG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1O)N1Cc2c(C1)cccc2
Isomeric Smiles
c1ccc2c(c1)CN(C2)c1cc(c(cc1)C(=O)O)O
Calculated Properties
JChem
Acid pKa
3.4328272
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5047948
LogD (pH = 7.4)
0.16661118
Log P
3.5610077
Molar Refractivity
72.8909
Polarizability
26.940075
Polar Surface Area
60.77
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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