Molecule

ID:3359

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₅O₃
Molecular Mass
185.14078
Exact Mass
185.05488911
Charge
0
InChI
InChI=1S/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)
InChIKey
NMCMUSAXKISTKW-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(NC)nc([nH]c1=O)N
Isomeric Smiles
CNc1c(c(=O)[nH]c(N)n1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
10.72776
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.0945036
LogD (pH = 7.4)
-1.0932922
Log P
-1.0930935
Molar Refractivity
52.1528
Polarizability
15.3632
Polar Surface Area
125.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.77
LOG S
-1.91
Solubility (Water)
2.27e+00 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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