Molecule

ID:12734

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃OS
Molecular Mass
235.30542
Exact Mass
235.07793305
Charge
0
InChI
InChI=1S/C11H13N3OS/c1-8(15)14-11(2,16-10(12)13-14)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,12,13)
InChIKey
FRTKRAYLCPSCAN-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1N=C(SC1(C)c1ccccc1)N
Isomeric Smiles
N1(N=C(SC1(c1ccccc1)C)N)C(=O)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8628734
LogD (pH = 7.4)
1.8632376
Log P
1.8632423
Molar Refractivity
64.8776
Polarizability
24.97054
Polar Surface Area
58.69
Rotatable Bonds
1
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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