Molecule

ID:76602

General Information
Structure
Molecular Formula
C₁₁H₁₃N₃OS
Molecular Mass
235.30542
Exact Mass
235.07793305
Charge
0
InChI
InChI=1S/C11H13N3OS/c1-3-7-5(2)4-6-8(12)9(10(13)15)16-11(6)14-7/h4H,3,12H2,1-2H3,(H2,13,15)
InChIKey
OMCVFWKKORHZMW-UHFFFAOYSA-N
Canonic Smiles
CCc1nc2sc(c(c2cc1C)N)C(=O)N
Isomeric Smiles
s1c2c(cc(c(n2)CC)C)c(c1C(=O)N)N
Calculated Properties
JChem
Acid pKa
15.244956
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1485274
LogD (pH = 7.4)
2.1485412
Log P
2.1485415
Molar Refractivity
65.0163
Polarizability
24.287281
Polar Surface Area
82.0
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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