Molecule

ID:29997

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)14(18)10(9(2)15-12)4-6-13(16)17/h3,5,7H,4,6H2,1-2H3,(H,15,18)(H,16,17)
InChIKey
OXEYVHJLRAYPRX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)nc2c(c1O)cc(cc2)C
Isomeric Smiles
c12c(c(c(nc1ccc(c2)C)C)CCC(=O)O)O
Calculated Properties
JChem
Acid pKa
4.351161
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3495057
LogD (pH = 7.4)
-0.3921368
Log P
2.3293974
Molar Refractivity
67.5015
Polarizability
27.101185
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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