Molecule

ID:136455

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClN₃OS
Molecular Mass
259.75566
Exact Mass
259.05461076
Charge
0
InChI
InChI=1S/C10H13N3OS.ClH/c1-5-6(2)15-10-8(5)9(14)12-7(13-10)3-4-11;/h3-4,11H2,1-2H3,(H,12,13,14);1H
InChIKey
LRCXXAHVZGIQPA-UHFFFAOYSA-N
Canonic Smiles
NCCc1[nH]c(=O)c2c(n1)sc(c2C)C.Cl
Isomeric Smiles
Cc1c(sc2c1c(=O)[nH]c(n2)CCN)C.Cl
Calculated Properties
JChem
Acid pKa
9.79238
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.7706372
LogD (pH = 7.4)
-0.6686417
Log P
0.6222554
Molar Refractivity
61.8122
Polarizability
22.424583
Polar Surface Area
67.48
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation