Molecule

ID:75824

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃O
Molecular Mass
249.69618
Exact Mass
249.0668897
Charge
0
InChI
InChI=1S/C12H12ClN3O/c13-10-2-1-9-8-14-15-12(11(9)7-10)16-3-5-17-6-4-16/h1-2,7-8H,3-6H2
InChIKey
NRWHQDBEFIHCIE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c(nnc2)N1CCOCC1
Isomeric Smiles
N1(c2nncc3ccc(cc23)Cl)CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.8478124
LogD (pH = 7.4)
1.853256
Log P
1.8533258
Molar Refractivity
68.836
Polarizability
26.382906
Polar Surface Area
38.25
Rotatable Bonds
1
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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