Molecule

ID:84074

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c12-9-4-5-10(11(8-9)14(15)16)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7,12H2
InChIKey
GRLKSWWADWGIEU-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)[N+](=O)[O-])N1CCCCC1
Isomeric Smiles
N1(c2c(cc(cc2)N)[N+](=O)[O-])CCCCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0273435
LogD (pH = 7.4)
2.0425172
Log P
2.042714
Molar Refractivity
64.6537
Polarizability
22.962667
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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