Molecule

ID:5915

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₂
Molecular Mass
195.21842
Exact Mass
195.10077667
Charge
0
InChI
InChI=1S/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2
InChIKey
GVGDDEYVTBKACE-UHFFFAOYSA-N
Canonic Smiles
NCCCNc1ccccc1[N+](=O)[O-]
Isomeric Smiles
NCCCNc1ccccc1[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.353308
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7121605
LogD (pH = 7.4)
-1.0259892
Log P
1.298984
Molar Refractivity
56.3917
Polarizability
20.389326
Polar Surface Area
83.87
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.43
LOG S
-2.46
Solubility (Water)
6.78e-01 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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