Molecule

ID:28083

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃OS
Molecular Mass
275.36928
Exact Mass
275.10923318
Charge
0
InChI
InChI=1S/C14H17N3OS/c1-4-7-17-13(15-16-14(17)19)9-18-12-6-5-10(2)8-11(12)3/h4-6,8H,1,7,9H2,2-3H3,(H,16,19)
InChIKey
KYZGTYZNWCZUJI-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(COc2ccc(cc2C)C)nnc1S
Isomeric Smiles
n1(c(nnc1COc1c(cc(cc1)C)C)S)CC=C
Calculated Properties
JChem
Acid pKa
7.751263
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2911615
LogD (pH = 7.4)
3.1407235
Log P
3.2935183
Molar Refractivity
81.2567
Polarizability
30.251328
Polar Surface Area
39.94
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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