Molecule

ID:24928

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₅O₄
Molecular Mass
237.17228
Exact Mass
237.04980373
Charge
0
InChI
InChI=1S/C8H7N5O4/c14-8(15)7-1-2-11(10-7)5-12-4-6(3-9-12)13(16)17/h1-4H,5H2,(H,14,15)
InChIKey
FAZBOHQULMQUDK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccn(n1)Cn1ncc(c1)[N+](=O)[O-]
Isomeric Smiles
c1([N+](=O)[O-])cn(nc1)Cn1nc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1694891
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.5824579
LogD (pH = 7.4)
-2.726586
Log P
0.7242052
Molar Refractivity
76.9722
Polarizability
19.825592
Polar Surface Area
118.76
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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