Molecule

ID:57000

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃NO₃
Molecular Mass
279.29002
Exact Mass
279.08954328
Charge
0
InChI
InChI=1S/C17H13NO3/c1-10-3-2-4-13-14(17(20)21)9-15(18-16(10)13)11-5-7-12(19)8-6-11/h2-9,19H,1H3,(H,20,21)
InChIKey
QDIMNIHQSBGSCT-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)ccc2
Isomeric Smiles
c1cc(c2c(c1)c(cc(n2)c1ccc(cc1)O)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.590174
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1147256
LogD (pH = 7.4)
0.6782047
Log P
4.031415
Molar Refractivity
79.0218
Polarizability
32.630493
Polar Surface Area
70.42
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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