Molecule

ID:74369

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O₂
Molecular Mass
193.20254
Exact Mass
193.08512661
Charge
0
InChI
InChI=1S/C9H11N3O2/c1-2-5-11-8-4-3-7(10)6-9(8)12(13)14/h2-4,6,11H,1,5,10H2
InChIKey
CXRMOOSWBWJUCI-UHFFFAOYSA-N
Canonic Smiles
C=CCNc1ccc(cc1[N+](=O)[O-])N
Isomeric Smiles
Nc1ccc(c(c1)[N+](=O)[O-])NCC=C
Calculated Properties
JChem
Acid pKa
15.05489
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9269338
LogD (pH = 7.4)
1.9381866
Log P
1.938332
Molar Refractivity
57.4396
Polarizability
19.766993
Polar Surface Area
83.87
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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