Molecule

ID:28018

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃OS
Molecular Mass
275.36928
Exact Mass
275.10923318
Charge
0
InChI
InChI=1S/C14H17N3OS/c1-4-8-17-13(15-16-14(17)19)11(3)18-12-7-5-6-10(2)9-12/h4-7,9,11H,1,8H2,2-3H3,(H,16,19)
InChIKey
CVQZLILJLNHSQL-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1C(Oc1cccc(c1)C)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1cc(ccc1)C)C)CC=C
Calculated Properties
JChem
Acid pKa
7.853342
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3469949
LogD (pH = 7.4)
3.2235475
Log P
3.3488612
Molar Refractivity
80.7094
Polarizability
30.328117
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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