Molecule

ID:6185

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂O₃
Molecular Mass
296.32054
Exact Mass
296.11609238
Charge
0
InChI
InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-
InChIKey
JNDVEAXZWJIOKB-JYRVWZFOSA-N
Canonic Smiles
OC(=O)CCc1c([nH]cc1C)/C=C/1\C(=O)Nc2c1cccc2
Isomeric Smiles
N1C(=O)/C(=C\c2[nH]cc(c2CCC(=O)O)C)/c2ccccc12
Calculated Properties
JChem
LogD (pH = 7.4)
-0.21
LogD (pH = 5.5)
1.49
Log P
2.86
Rotatable Bonds
4
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.15
Polar Surface Area
82.19
Polarizability
31.86
Molar Refractivity
85.32
LOG S
-3.40
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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