Molecule

ID:21987

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃Cl₂N₃O₂
Molecular Mass
278.13512
Exact Mass
277.03848203
Charge
0
InChI
InChI=1S/C10H12ClN3O2.ClH/c11-8-1-2-9(10(7-8)14(15)16)13-5-3-12-4-6-13;/h1-2,7,12H,3-6H2;1H
InChIKey
XYHXYXXVKQCEIC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)[N+](=O)[O-])N1CCNCC1.Cl
Isomeric Smiles
Cl.c1c(ccc(c1[N+](=O)[O-])N1CCNCC1)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8543316
LogD (pH = 7.4)
0.7287742
Log P
2.0893903
Molar Refractivity
63.3715
Polarizability
23.412807
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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