Molecule

ID:50050

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClN₃O
Molecular Mass
227.69066
Exact Mass
227.08253976
Charge
0
InChI
InChI=1S/C10H14ClN3O/c11-9-6-12-7-10(14-9)13-5-8-1-3-15-4-2-8/h6-8H,1-5H2,(H,13,14)
InChIKey
KEDVNXVMWCFLCE-UHFFFAOYSA-N
Canonic Smiles
Clc1cncc(n1)NCC1CCOCC1
Isomeric Smiles
n1c(NCC2CCOCC2)cncc1Cl
Calculated Properties
JChem
Acid pKa
18.510433
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.85114455
LogD (pH = 7.4)
0.8511453
Log P
0.8511453
Molar Refractivity
61.4111
Polarizability
22.679165
Polar Surface Area
47.04
Rotatable Bonds
3
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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