Molecule

ID:44545

General Information
Structure
Molecular Formula
C₈H₁₁N₃O₂
Molecular Mass
181.19184
Exact Mass
181.08512661
Charge
0
InChI
InChI=1S/C8H11N3O2/c1-10(2)8-4-3-6(11(12)13)5-7(8)9/h3-5H,9H2,1-2H3
InChIKey
ADPVQLSOQDWABD-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cc1N)[N+](=O)[O-])C
Isomeric Smiles
c1c(ccc(c1N)N(C)C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1922371
LogD (pH = 7.4)
1.1923466
Log P
1.1923479
Molar Refractivity
52.5117
Polarizability
18.180132
Polar Surface Area
75.08
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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