Molecule

ID:64612

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₃O₂
Molecular Mass
229.66348
Exact Mass
229.06180432
Charge
0
InChI
InChI=1S/C9H11N3O2.ClH/c1-14-9(13)7-4-6-8(5-12-7)11-3-2-10-6;/h2-3,7,12H,4-5H2,1H3;1H
InChIKey
ITVMHQFVWUGFJB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1Cc2nccnc2CN1.Cl
Isomeric Smiles
N1C(Cc2c(C1)nccn2)C(=O)OC.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9284419
LogD (pH = 7.4)
-0.91688216
Log P
-0.9167327
Molar Refractivity
47.8008
Polarizability
19.336107
Polar Surface Area
64.11
Rotatable Bonds
2
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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