Molecule

ID:13359

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₃
Molecular Mass
245.2738
Exact Mass
245.10519335
Charge
0
InChI
InChI=1S/C14H15NO3/c1-8-3-5-12-11(7-8)9(2)10(14(18)15-12)4-6-13(16)17/h3,5,7H,4,6H2,1-2H3,(H,15,18)(H,16,17)
InChIKey
IAMHBULUYWCXRP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(O)nc2c(c1C)cc(cc2)C
Isomeric Smiles
c1(ccc2c(c1)c(c(c(n2)O)CCC(=O)O)C)C
Calculated Properties
JChem
Acid pKa
4.334489
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.338497
LogD (pH = 7.4)
0.5932187
Log P
3.5309525
Molar Refractivity
68.2647
Polarizability
27.10228
Polar Surface Area
70.42
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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