Molecule

ID:21990

General Information
Structure
Molecular Formula
C₁₀H₁₂ClN₃O₂
Molecular Mass
241.67418
Exact Mass
241.06180432
Charge
0
InChI
InChI=1S/C10H12ClN3O2/c11-9-7-8(14(15)16)1-2-10(9)13-5-3-12-4-6-13/h1-2,7,12H,3-6H2
InChIKey
JNUWBYPJOBSXDN-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(ccc1N1CCNCC1)[N+](=O)[O-]
Isomeric Smiles
c1c(cc(c(c1)N1CCNCC1)Cl)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.87103593
LogD (pH = 7.4)
0.69632506
Log P
2.0893903
Molar Refractivity
63.3715
Polarizability
23.425901
Polar Surface Area
61.09
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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