Molecule

ID:27908

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃S
Molecular Mass
223.33778
Exact Mass
223.11431856
Charge
0
InChI
InChI=1S/C11H17N3S/c1-2-8-14-10(12-13-11(14)15)9-6-4-3-5-7-9/h2,9H,1,3-8H2,(H,13,15)
InChIKey
BCLVTKWIMAUZQF-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(nnc1S)C1CCCCC1
Isomeric Smiles
n1(c(nnc1S)C1CCCCC1)CC=C
Calculated Properties
JChem
Acid pKa
8.089424
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8619173
LogD (pH = 7.4)
2.7857993
Log P
2.863274
Molar Refractivity
66.4144
Polarizability
24.852331
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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