Molecule

ID:3100

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₂
Molecular Mass
266.29456
Exact Mass
266.1055277
Charge
0
InChI
InChI=1S/C16H14N2O2/c19-15-13-8-4-5-9-14(13)16(20)18(17-15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,19)
InChIKey
JSSVIGGKHIJEHO-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]n(CCc2ccccc2)c(=O)c2c1cccc2
Isomeric Smiles
c1cc2c(cc1)c(=O)[nH]n(c2=O)CCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.783021
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3521757
LogD (pH = 7.4)
2.3521755
Log P
2.3521757
Molar Refractivity
76.8791
Polarizability
28.537712
Polar Surface Area
49.41
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.99
LOG S
-3.9
Solubility (Water)
3.37e-02 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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