Molecule

ID:14453

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃S
Molecular Mass
233.3326
Exact Mass
233.0986685
Charge
0
InChI
InChI=1S/C12H15N3S/c1-15(2)11-5-3-10(4-6-11)9-14-12-13-7-8-16-12/h3-8H,9H2,1-2H3,(H,13,14)
InChIKey
ZADRURKVERBSNC-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cc1)CNc1nccs1)C
Isomeric Smiles
c1(ccc(cc1)N(C)C)CNc1nccs1
Calculated Properties
JChem
Acid pKa
14.84652
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.522245
LogD (pH = 7.4)
2.6202111
Log P
2.6215837
Molar Refractivity
69.9747
Polarizability
25.485645
Polar Surface Area
28.16
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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