Molecule

ID:38296

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClN₃O
Molecular Mass
227.69066
Exact Mass
227.08253976
Charge
0
InChI
InChI=1S/C10H13N3O.ClH/c11-10(12)13-5-7-3-1-2-4-8(7)9(14)6-13;/h1-4,9,14H,5-6H2,(H3,11,12);1H
InChIKey
HUSNRGZCCQPWTA-UHFFFAOYSA-N
Canonic Smiles
NC(=N)N1CC(O)c2c(C1)cccc2.Cl
Isomeric Smiles
c1ccc2c(c1)CN(CC2O)C(=N)N.Cl
Calculated Properties
JChem
Acid pKa
14.0402975
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.267318
LogD (pH = 7.4)
-2.2650676
Log P
0.0596559
Molar Refractivity
65.0578
Polarizability
20.574486
Polar Surface Area
73.34
Rotatable Bonds
0
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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