Molecule

ID:43710

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClN₃O
Molecular Mass
199.6375
Exact Mass
199.05123964
Charge
0
InChI
InChI=1S/C8H10ClN3O/c9-3-5-11-8(13)12-7-2-1-4-10-6-7/h1-2,4,6H,3,5H2,(H2,11,12,13)
InChIKey
GHKZUTAGOUFZGD-UHFFFAOYSA-N
Canonic Smiles
ClCCNC(=O)Nc1cccnc1
Isomeric Smiles
C(=O)(Nc1cnccc1)NCCCl
Calculated Properties
JChem
Acid pKa
12.170806
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.5222649
LogD (pH = 7.4)
0.54756236
Log P
0.54790413
Molar Refractivity
51.6808
Polarizability
19.166014
Polar Surface Area
54.02
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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