Molecule

ID:6183

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₃S+
Molecular Mass
270.37264
Exact Mass
270.10649353
Charge
1
InChI
InChI=1S/C15H15N3S/c19-10-12(8-11-4-2-1-3-5-11)15-17-13-6-7-16-9-14(13)18-15/h1-7,9,12,19H,8,10H2,(H,17,18)/p+1/t12-/m1/s1
InChIKey
DCUCDCAIOMIBEA-GFCCVEGCSA-O
Canonic Smiles
SC[C@H](c1nc2c([nH]1)cc[nH+]c2)Cc1ccccc1
Isomeric Smiles
SC[C@H](c1nc2c([nH]1)cc[nH+]c2)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
10.065613
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
2.497809
LogD (pH = 7.4)
2.944583
Log P
2.9573894
Molar Refractivity
80.2117
Polarizability
32.070557
Polar Surface Area
42.82
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.64
LOG S
-5.36
Solubility (Water)
1.35e-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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