Molecule

ID:4686

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂O₂
Molecular Mass
240.25728
Exact Mass
240.08987763
Charge
0
InChI
InChI=1S/C14H12N2O2/c1-8(11-3-2-6-15-11)13-10-7-9(17)4-5-12(10)16-14(13)18/h2-8,15,17H,1H3/t8-/m0/s1
InChIKey
VWQVBIPGKIAUGA-QMMMGPOBSA-N
Canonic Smiles
Oc1ccc2=NC(=O)C(=c2c1)[C@H](c1ccc[nH]1)C
Isomeric Smiles
C1(=O)C(=c2c(=N1)ccc(c2)O)[C@@H](C)c1ccc[nH]1
Calculated Properties
JChem
Acid pKa
9.408829
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2860273
LogD (pH = 7.4)
1.2818476
Log P
1.2860812
Molar Refractivity
71.1374
Polarizability
25.686815
Polar Surface Area
65.45
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.64
LOG S
-3.21
Solubility (Water)
1.48e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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