Molecule

ID:64600

General Information
Structure
Molecular Formula
C₉H₁₂ClN₃O₂
Molecular Mass
229.66348
Exact Mass
229.06180432
Charge
0
InChI
InChI=1S/C9H12ClN3O2/c1-2-15-9(14)7-8(10)13-4-3-11-5-6(13)12-7/h11H,2-5H2,1H3
InChIKey
FSPLEMJWDPSQPC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nc2n(c1Cl)CCNC2
Isomeric Smiles
c1(c(n2c(n1)CNCC2)Cl)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8359894
LogD (pH = 7.4)
0.32159323
Log P
0.40363276
Molar Refractivity
55.7233
Polarizability
21.681643
Polar Surface Area
56.15
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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