Molecule

ID:28336

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₅O₃
Molecular Mass
213.19394
Exact Mass
213.08618924
Charge
0
InChI
InChI=1S/C7H11N5O3/c8-1-2-9-7(13)5-11-4-6(3-10-11)12(14)15/h3-4H,1-2,5,8H2,(H,9,13)
InChIKey
BTHGLZZLEALEDO-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cn(nc1)CC(=O)NCCN
Isomeric Smiles
c1([N+](=O)[O-])cn(nc1)CC(=O)NCCN
Calculated Properties
JChem
Acid pKa
14.124984
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-4.5029607
LogD (pH = 7.4)
-3.3091877
Log P
-1.561177
Molar Refractivity
63.0394
Polarizability
19.279598
Polar Surface Area
118.76
Rotatable Bonds
5
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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