Molecule

ID:129942

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆ClN₃S
Molecular Mass
305.82564
Exact Mass
305.07534621
Charge
0
InChI
InChI=1S/C15H16N3S.ClH/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H/q+1;/p-1
InChIKey
HNONEKILPDHFOL-UHFFFAOYSA-M
Canonic Smiles
CN(c1ccc2c(c1)[s+]c1c(n2)cc(c(c1)N)C)C.[Cl-]
Isomeric Smiles
[Cl-].CN(C)c1ccc2nc3cc(C)c(N)cc3[s+]c2c1
Calculated Properties
JChem
LogD (pH = 7.4)
2.19
LogD (pH = 5.5)
2.19
Log P
2.19
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.73
Polar Surface Area
42.15
Polarizability
31.02
Molar Refractivity
82.29
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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