Molecule

ID:31435

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c15-11(16)6-3-7-14-8-13-10-5-2-1-4-9(10)12(14)17/h1-2,4-5,8H,3,6-7H2,(H,15,16)
InChIKey
YDSMKDAFGDSYPS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCn1cnc2c(c1=O)cccc2
Isomeric Smiles
c1(=O)n(cnc2c1cccc2)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.87891
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.77856296
LogD (pH = 7.4)
-2.322602
Log P
0.5008223
Molar Refractivity
63.3351
Polarizability
22.908867
Polar Surface Area
69.97
Rotatable Bonds
4
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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