Molecule

ID:43717

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClN₃O
Molecular Mass
227.69066
Exact Mass
227.08253976
Charge
0
InChI
InChI=1S/C10H14ClN3O/c11-5-8-14-10(15)13-7-4-9-3-1-2-6-12-9/h1-3,6H,4-5,7-8H2,(H2,13,14,15)
InChIKey
SMKIWKDSJWTNOO-UHFFFAOYSA-N
Canonic Smiles
ClCCNC(=O)NCCc1ccccn1
Isomeric Smiles
C(=O)(NCCc1ncccc1)NCCCl
Calculated Properties
JChem
Acid pKa
13.746239
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.5292982
LogD (pH = 7.4)
0.5727085
Log P
0.57329345
Molar Refractivity
58.9122
Polarizability
22.833754
Polar Surface Area
54.02
Rotatable Bonds
5
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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