Molecule

ID:73403

General Information
Structure
Molecular Formula
C₉H₁₄ClN₃O
Molecular Mass
215.67996
Exact Mass
215.08253976
Charge
0
InChI
InChI=1S/C9H13N3O.ClH/c10-6-3-5-9(12-13)8-4-1-2-7-11-8;/h1-2,4,7,13H,3,5-6,10H2;1H
InChIKey
SSOXNHMQXXYQKV-UHFFFAOYSA-N
Canonic Smiles
NCCC/C(=N\O)/c1ccccn1.Cl
Isomeric Smiles
N(=C(\c1ccccn1)/CCCN)/O.Cl
Calculated Properties
JChem
Acid pKa
9.165087
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.7070906
LogD (pH = 7.4)
-2.090112
Log P
-0.6543331
Molar Refractivity
50.5677
Polarizability
19.730661
Polar Surface Area
71.5
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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