Molecule

ID:11044

General Information
Structure
Molecular Formula
C₈H₁₃Cl₂N₃O
Molecular Mass
238.11432
Exact Mass
237.04356741
Charge
0
InChI
InChI=1S/C8H12ClN3O.ClH/c1-5-8(10-7(13)4-9)6(2)12(3)11-5;/h4H2,1-3H3,(H,10,13);1H
InChIKey
GKIVVIZNWNAXBL-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1c(C)nn(c1C)C.Cl
Isomeric Smiles
c1(c(nn(c1C)C)C)NC(=O)CCl.Cl
Calculated Properties
JChem
Acid pKa
11.417869
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.50634
LogD (pH = 7.4)
0.50704247
Log P
0.5070915
Molar Refractivity
64.3188
Polarizability
19.20642
Polar Surface Area
46.92
Rotatable Bonds
2
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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