Molecule

ID:84046

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄IN₃S
Molecular Mass
347.21843
Exact Mass
346.99531646
Charge
0
InChI
InChI=1S/C11H13N3S.HI/c1-9-8-15-11(14(9)2)13-7-10-3-5-12-6-4-10;/h3-6,8H,7H2,1-2H3;1H
InChIKey
DQNIWYUWVCRLCQ-UHFFFAOYSA-N
Canonic Smiles
C[n+]1c(NCc2ccncc2)scc1C.[I-]
Isomeric Smiles
[n+]1(c(scc1C)NCc1ccncc1)C.[I-]
Calculated Properties
JChem
Acid pKa
16.604689
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-3.1804945
LogD (pH = 7.4)
-3.072464
Log P
-3.0708435
Molar Refractivity
74.0658
Polarizability
23.540722
Polar Surface Area
28.8
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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