Molecule

ID:88487

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₄O
Molecular Mass
224.64696
Exact Mass
224.04648861
Charge
0
InChI
InChI=1S/C9H9ClN4O/c1-4-6-7(10)5(8(11)15)3-12-9(6)14(2)13-4/h3H,1-2H3,(H2,11,15)
InChIKey
PBNJVZMMMDZVIA-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cnc2c(c1Cl)c(C)nn2C
Isomeric Smiles
n1c(c2c(ncc(c2Cl)C(=O)N)n1C)C
Calculated Properties
JChem
Acid pKa
12.854612
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.15570827
LogD (pH = 7.4)
0.15582837
Log P
0.15582852
Molar Refractivity
67.5595
Polarizability
21.412914
Polar Surface Area
73.8
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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