Molecule

ID:37106

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃OS
Molecular Mass
247.31612
Exact Mass
247.07793305
Charge
0
InChI
InChI=1S/C12H13N3OS/c1-3-7-13-12-15-14-11(17-12)9-5-4-6-10(8-9)16-2/h3-6,8H,1,7H2,2H3,(H,13,15)
InChIKey
QXTUZCONFRAINY-UHFFFAOYSA-N
Canonic Smiles
C=CCNc1nnc(s1)c1cccc(c1)OC
Isomeric Smiles
n1c(sc(n1)c1cc(ccc1)OC)NCC=C
Calculated Properties
JChem
Acid pKa
13.637139
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5036638
LogD (pH = 7.4)
2.5036685
Log P
2.5036688
Molar Refractivity
81.7838
Polarizability
26.448246
Polar Surface Area
47.04
Rotatable Bonds
5
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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