Molecule

ID:26727

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆ClN₃O₃S
Molecular Mass
365.83454
Exact Mass
365.06009007
Charge
0
InChI
InChI=1S/C16H16ClN3O3S/c1-8-2-4-10-13(6-8)24-15(18)14(10)16(21)19-12-7-9(20(22)23)3-5-11(12)17/h3,5,7-8H,2,4,6,18H2,1H3,(H,19,21)
InChIKey
PDGCBNIQKRCINQ-UHFFFAOYSA-N
Canonic Smiles
CC1CCc2c(C1)sc(c2C(=O)Nc1cc(ccc1Cl)[N+](=O)[O-])N
Isomeric Smiles
c1(c(sc2c1CCC(C2)C)N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
Calculated Properties
JChem
Acid pKa
8.179155
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
5.24752
LogD (pH = 7.4)
5.185164
Log P
5.248384
Molar Refractivity
96.656
Polarizability
34.91392
Polar Surface Area
100.94
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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