Molecule

ID:62074

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClN₃O
Molecular Mass
239.70136
Exact Mass
239.08253976
Charge
0
InChI
InChI=1S/C11H14ClN3O/c1-8(16)15-6-2-3-9(7-15)10-11(12)14-5-4-13-10/h4-5,9H,2-3,6-7H2,1H3
InChIKey
ZBYSDWUBONRWRL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCCC(C1)c1nccnc1Cl
Isomeric Smiles
N1(C(=O)C)CC(c2c(nccn2)Cl)CCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.36291975
LogD (pH = 7.4)
0.36292058
Log P
0.3629206
Molar Refractivity
62.0453
Polarizability
23.895748
Polar Surface Area
46.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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