Molecule

ID:110230

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂O₄
Molecular Mass
272.25608
Exact Mass
272.07970687
Charge
0
InChI
InChI=1S/C14H12N2O4/c1-20-13-8-7-10(9-12(13)16(18)19)14(17)15-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,17)
InChIKey
YKOCPBMVMBUTAX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1
Isomeric Smiles
COc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1
Calculated Properties
Provided by Enamine
CLogP
2.65
H Donor
1
Polar Surface Area
81.47
Rotatable Bonds
4
JChem
Log P
2.85
LogD (pH = 7.4)
2.85
LogD (pH = 5.5)
2.85
Rotatable Bonds
4
H Donor
1
H Acceptors
4
Polar Surface Area
81.47
Molar Refractivity
74
Polarizability
27.11
Acid pKa
13.86
Lipinski's Rule of Five
true
LOG S
-4.26
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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