Molecule

ID:21982

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN₃O₂
Molecular Mass
241.67418
Exact Mass
241.06180432
Charge
0
InChI
InChI=1S/C10H12ClN3O2/c11-8-2-1-3-9(14(15)16)10(8)13-6-4-12-5-7-13/h1-3,12H,4-7H2
InChIKey
GKOXZZHKOZLHRQ-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1N1CCNCC1)[N+](=O)[O-]
Isomeric Smiles
c1ccc(c(c1[N+](=O)[O-])N1CCNCC1)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.83373
LogD (pH = 7.4)
0.76700044
Log P
2.0893903
Molar Refractivity
62.3673
Polarizability
23.427925
Polar Surface Area
58.41
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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