Molecule

ID:73402

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClN₃O
Molecular Mass
215.67996
Exact Mass
215.08253976
Charge
0
InChI
InChI=1S/C9H13N3O.ClH/c10-5-1-4-9(12-13)8-3-2-6-11-7-8;/h2-3,6-7,13H,1,4-5,10H2;1H
InChIKey
NGQBRIXEPATEQZ-UHFFFAOYSA-N
Canonic Smiles
NCCC/C(=N\O)/c1cccnc1.Cl
Isomeric Smiles
N(=C(\c1cccnc1)/CCCN)/O.Cl
Calculated Properties
JChem
Acid pKa
9.815151
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.119218
LogD (pH = 7.4)
-2.6380007
Log P
-0.7000101
Molar Refractivity
50.9397
Polarizability
19.726835
Polar Surface Area
71.5
Rotatable Bonds
4
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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