Molecule

ID:22179

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₂
Molecular Mass
235.28228
Exact Mass
235.1320768
Charge
0
InChI
InChI=1S/C12H17N3O2/c1-9-4-6-14(7-5-9)11-3-2-10(13)8-12(11)15(16)17/h2-3,8-9H,4-7,13H2,1H3
InChIKey
RYJMBZUFGDTYHS-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)c1ccc(cc1[N+](=O)[O-])N
Isomeric Smiles
c1c(ccc(c1[N+](=O)[O-])N1CCC(CC1)C)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.31326
LogD (pH = 7.4)
2.329522
Log P
2.3297331
Molar Refractivity
69.2023
Polarizability
24.7981
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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