Molecule

ID:28095

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃S₂
Molecular Mass
291.43488
Exact Mass
291.08638956
Charge
0
InChI
InChI=1S/C14H17N3S2/c1-2-8-17-13(15-16-14(17)18)11-9-19-12-7-5-3-4-6-10(11)12/h2,9H,1,3-8H2,(H,16,18)
InChIKey
QVBYKDHQMHWPQW-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1csc2c1CCCCC2
Isomeric Smiles
c1(c2c3c(sc2)CCCCC3)n(c(nn1)S)CC=C
Calculated Properties
JChem
Acid pKa
8.1455345
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.460195
LogD (pH = 7.4)
4.392337
Log P
4.4611816
Molar Refractivity
95.0002
Polarizability
31.855814
Polar Surface Area
30.71
Rotatable Bonds
3
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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