Molecule

ID:73400

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClN₃O
Molecular Mass
215.67996
Exact Mass
215.08253976
Charge
0
InChI
InChI=1S/C9H13N3O.ClH/c10-5-1-2-9(12-13)8-3-6-11-7-4-8;/h3-4,6-7,13H,1-2,5,10H2;1H
InChIKey
GONSLOCTGADAEO-UHFFFAOYSA-N
Canonic Smiles
NCCC/C(=N\O)/c1ccncc1.Cl
Isomeric Smiles
N(=C(\c1ccncc1)/CCCN)/O.Cl
Calculated Properties
JChem
Acid pKa
9.790454
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.108095
LogD (pH = 7.4)
-2.6344647
Log P
-0.6610716
Molar Refractivity
50.9397
Polarizability
19.726347
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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