Molecule

ID:62868

General Information
Structure
Molecular Formula
C₇H₁₂ClN₃O
Molecular Mass
189.64268
Exact Mass
189.0668897
Charge
0
InChI
InChI=1S/C7H11N3O.ClH/c1-2-9-10-6(1)7-5-8-3-4-11-7;/h1-2,7-8H,3-5H2,(H,9,10);1H
InChIKey
IMLICGXGHXMIPH-UHFFFAOYSA-N
Canonic Smiles
C1NCCOC1c1cc[nH]n1.Cl
Isomeric Smiles
c1(n[nH]cc1)C1OCCNC1.Cl
Calculated Properties
JChem
Acid pKa
14.297017
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.307042
LogD (pH = 7.4)
-0.60481375
Log P
-0.08929364
Molar Refractivity
41.291
Polarizability
15.999142
Polar Surface Area
49.94
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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