Molecule

ID:76449

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₂
Molecular Mass
181.19184
Exact Mass
181.08512661
Charge
0
InChI
InChI=1S/C8H11N3O2/c1-10(2)6-3-4-7(9)8(5-6)11(12)13/h3-5H,9H2,1-2H3
InChIKey
COWGRITUYIECBW-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(c(c1)[N+](=O)[O-])N)C
Isomeric Smiles
N(c1cc(c(cc1)N)[N+](=O)[O-])(C)C
Calculated Properties
JChem
Acid pKa
17.78322
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8370523
LogD (pH = 7.4)
1.8422809
Log P
1.8423479
Molar Refractivity
51.5075
Polarizability
18.181273
Polar Surface Area
72.4
Rotatable Bonds
2
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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