Molecule

ID:6223

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₂OS+
Molecular Mass
285.38398
Exact Mass
285.10615917
Charge
1
InChI
InChI=1S/C16H16N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10H,1-3H3/p+1
InChIKey
NOVJJPLRUMZSDK-UHFFFAOYSA-O
Canonic Smiles
Oc1ccc2c(c1)sc([n+]2C)c1ccc(cc1)N(C)C
Isomeric Smiles
c1(ccc(cc1)c1[n+](c2c(s1)cc(cc2)O)C)N(C)C
Calculated Properties
JChem
Acid pKa
8.930783
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.44933003
LogD (pH = 7.4)
-0.4585221
Log P
-0.44596052
Molar Refractivity
94.11
Polarizability
33.376156
Polar Surface Area
27.35
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.21
LOG S
-5.13
Solubility (Water)
2.40e-03 g/l
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
References
Bioactivity
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