Molecule

ID:48414

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₃O
Molecular Mass
213.66408
Exact Mass
213.0668897
Charge
0
InChI
InChI=1S/C9H12ClN3O/c10-8-5-11-6-9(12-8)13-3-1-7(14)2-4-13/h5-7,14H,1-4H2
InChIKey
ADCXGHYHTDDCEB-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1cncc(n1)Cl
Isomeric Smiles
n1c(N2CCC(CC2)O)cncc1Cl
Calculated Properties
JChem
Acid pKa
15.177713
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.38268152
LogD (pH = 7.4)
0.38268375
Log P
0.38268378
Molar Refractivity
56.0767
Polarizability
20.780588
Polar Surface Area
49.25
Rotatable Bonds
1
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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