Molecule

ID:27844

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃OS
Molecular Mass
247.31612
Exact Mass
247.07793305
Charge
0
InChI
InChI=1S/C12H13N3OS/c1-3-8-15-11(13-14-12(15)17)9-4-6-10(16-2)7-5-9/h3-7H,1,8H2,2H3,(H,14,17)
InChIKey
MVQQXNAKPPUALI-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1ccc(cc1)OC
Isomeric Smiles
n1(c(nnc1S)c1ccc(cc1)OC)CC=C
Calculated Properties
JChem
Acid pKa
7.9106464
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4921153
LogD (pH = 7.4)
2.382002
Log P
2.4938061
Molar Refractivity
82.3363
Polarizability
27.396725
Polar Surface Area
39.94
Rotatable Bonds
4
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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