Molecule

ID:55186

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClN₃O₂
Molecular Mass
231.67936
Exact Mass
231.07745438
Charge
0
InChI
InChI=1S/C9H13N3O2.ClH/c1-2-12-4-3-7-6(5-12)8(9(13)14)11-10-7;/h2-5H2,1H3,(H,10,11)(H,13,14);1H
InChIKey
OMDOOXVRXUIQML-UHFFFAOYSA-N
Canonic Smiles
CCN1CCc2c(C1)c([nH]n2)C(=O)O.Cl
Isomeric Smiles
[nH]1nc2c(c1C(=O)O)CN(CC2)CC.Cl
Calculated Properties
JChem
Acid pKa
3.3582907
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.5096333
LogD (pH = 7.4)
-2.5211375
Log P
-2.508252
Molar Refractivity
52.9022
Polarizability
19.441675
Polar Surface Area
69.22
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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