Molecule

ID:40940

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClN₃O₂
Molecular Mass
239.6583
Exact Mass
239.04615426
Charge
0
InChI
InChI=1S/C10H10ClN3O2/c11-7-1-2-9-13-8(6-14(9)5-7)10(16)12-3-4-15/h1-2,5-6,15H,3-4H2,(H,12,16)
InChIKey
CTHJKOCOMSOFRO-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1cn2c(n1)ccc(c2)Cl
Isomeric Smiles
c1(nc2n(c1)cc(cc2)Cl)C(=O)NCCO
Calculated Properties
JChem
Acid pKa
14.593945
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.12936054
LogD (pH = 7.4)
0.13360432
Log P
0.13365878
Molar Refractivity
60.6366
Polarizability
22.40748
Polar Surface Area
66.63
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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