Molecule

ID:64616

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀ClN₃O
Molecular Mass
187.6268
Exact Mass
187.05123964
Charge
0
InChI
InChI=1S/C7H9N3O.ClH/c11-7-5-1-2-8-3-6(5)9-4-10-7;/h4,8H,1-3H2,(H,9,10,11);1H
InChIKey
IOZSZWUATWVTNN-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]cnc2c1CCNC2.Cl
Isomeric Smiles
c12c(=O)[nH]cnc1CNCC2.Cl
Calculated Properties
JChem
Acid pKa
11.665617
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.7959223
LogD (pH = 7.4)
-2.0739348
Log P
-1.1549038
Molar Refractivity
41.2796
Polarizability
15.405391
Polar Surface Area
53.49
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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