Molecule

ID:112499

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃O₄
Molecular Mass
287.27072
Exact Mass
287.09060591
Charge
0
InChI
InChI=1S/C14H13N3O4/c1-9-3-4-11(7-10(9)2)15-13-6-5-12(16(18)19)8-14(13)17(20)21/h3-8,15H,1-2H3
InChIKey
PMTPQTPINWFQCM-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(ccc1C)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
Cc1ccc(Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])cc1C
Calculated Properties
JChem
Acid pKa
15.402276
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
5.6199827
LogD (pH = 7.4)
5.6199827
Log P
5.6199827
Molar Refractivity
79.276
Polarizability
28.356953
Polar Surface Area
103.67
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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