Molecule

ID:118212

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁N₃S
Molecular Mass
263.40164
Exact Mass
263.14561869
Charge
0
InChI
InChI=1S/C14H21N3S/c1-10-6-7-12-13(11(10)2)16-14(18-12)15-8-5-9-17(3)4/h6-7H,5,8-9H2,1-4H3,(H,15,16)
InChIKey
WMICQNCZBBLLKZ-UHFFFAOYSA-N
Canonic Smiles
CN(CCCNc1sc2c(n1)c(C)c(cc2)C)C
Isomeric Smiles
n1c(sc2c1c(c(cc2)C)C)NCCCN(C)C
Calculated Properties
JChem
Acid pKa
16.205538
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.006441743
LogD (pH = 7.4)
1.3869376
Log P
3.375947
Molar Refractivity
79.7627
Polarizability
31.025846
Polar Surface Area
28.16
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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