Molecule

ID:28075

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃S₂
Molecular Mass
313.4404
Exact Mass
313.0707395
Charge
0
InChI
InChI=1S/C16H15N3S2/c1-3-9-19-15(17-18-16(19)20)13-10-21-11(2)14(13)12-7-5-4-6-8-12/h3-8,10H,1,9H2,2H3,(H,18,20)
InChIKey
OPYPBMIYEQSDDE-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1csc(c1c1ccccc1)C
Isomeric Smiles
c1(c2n(c(nn2)S)CC=C)c(c(sc1)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.22724
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.7241855
LogD (pH = 7.4)
4.667156
Log P
4.7250056
Molar Refractivity
103.1714
Polarizability
36.289585
Polar Surface Area
30.71
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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