Molecule

ID:84147

General Information
Structure
Molecular Formula
C₁₂H₁₇N₃O₃
Molecular Mass
251.28168
Exact Mass
251.12699142
Charge
0
InChI
InChI=1S/C12H17N3O3/c1-8-6-14(7-9(2)18-8)11-4-3-10(13)5-12(11)15(16)17/h3-5,8-9H,6-7,13H2,1-2H3
InChIKey
VETBLVLKWBJXHX-UHFFFAOYSA-N
Canonic Smiles
CC1OC(C)CN(C1)c1ccc(cc1[N+](=O)[O-])N
Isomeric Smiles
N1(c2c(cc(cc2)N)[N+](=O)[O-])CC(OC(C1)C)C
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.7964256
LogD (pH = 7.4)
1.8068628
Log P
1.8069975
Molar Refractivity
70.4238
Polarizability
25.519567
Polar Surface Area
84.31
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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