Molecule

ID:3307

General Information
Structure
Molecular Formula
C₁₄H₁₀N₂O₂
Molecular Mass
238.2414
Exact Mass
238.07422757
Charge
0
InChI
InChI=1S/C14H10N2O2/c17-10-7-5-9(6-8-10)15-13-11-3-1-2-4-12(11)16-14(13)18/h1-8,17H,(H,15,16,18)
InChIKey
ZJASRZFZRYISET-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)/N=C/1\C(=O)Nc2c1cccc2
Isomeric Smiles
c1c2c(NC(=O)/C/2=N\c2ccc(cc2)O)ccc1
Calculated Properties
JChem
Acid pKa
8.642507
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.809426
LogD (pH = 7.4)
2.7857187
Log P
2.8097367
Molar Refractivity
71.2015
Polarizability
25.362982
Polar Surface Area
61.69
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.36
LOG S
-3.03
Solubility (Water)
2.22e-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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