Molecule

ID:64949

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀ClN₃O
Molecular Mass
175.6161
Exact Mass
175.05123964
Charge
0
InChI
InChI=1S/C6H9N3O.ClH/c10-6-4-1-2-7-3-5(4)8-9-6;/h7H,1-3H2,(H2,8,9,10);1H
InChIKey
PDVSXYXCJQKNSH-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH][nH]c2c1CCNC2.Cl
Isomeric Smiles
C1NCc2c(C1)c(=O)[nH][nH]2.Cl
Calculated Properties
JChem
Acid pKa
11.279233
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-4.2640543
LogD (pH = 7.4)
-2.6204233
Log P
-1.4039506
Molar Refractivity
48.062
Polarizability
13.981778
Polar Surface Area
53.16
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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