Molecule

ID:30668

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₄S
Molecular Mass
234.32066
Exact Mass
234.09391747
Charge
0
InChI
InChI=1S/C11H14N4S/c1-2-3-7-13-11-15-14-10(16-11)9-5-4-6-12-8-9/h4-6,8H,2-3,7H2,1H3,(H,13,15)
InChIKey
LQKBSAMIYCTWSC-UHFFFAOYSA-N
Canonic Smiles
CCCCNc1nnc(s1)c1cccnc1
Isomeric Smiles
s1c(nnc1NCCCC)c1cnccc1
Calculated Properties
JChem
Acid pKa
14.198759
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0266607
LogD (pH = 7.4)
2.0361936
Log P
2.0363169
Molar Refractivity
77.8746
Polarizability
25.121384
Polar Surface Area
50.7
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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