Molecule
ID:72172
General Information
Molecular Formula
C₇H₁₁ClN₂O
Molecular Mass
174.62804
Exact Mass
174.05599066
Charge
0
InChI
InChI=1S/C7H10N2O.ClH/c1-5(2)6-3-8-7(10)9-4-6;/h3-5H,1-2H3,(H,8,9,10);1H
InChIKey
PUMOFAGEFSQEHL-UHFFFAOYSA-N
Canonic Smiles
CC(c1cnc(nc1)O)C.Cl
Isomeric Smiles
c1(ncc(cn1)C(C)C)O.Cl
Calculated Properties
JChem
Acid pKa
13.958188
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6699653
LogD (pH = 7.4)
1.6699651
Log P
1.6699653
Molar Refractivity
38.84
Polarizability
14.602785
Polar Surface Area
46.01
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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