Molecule

ID:36789

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁ClN₂O₂S
Molecular Mass
330.78874
Exact Mass
330.02297628
Charge
0
InChI
InChI=1S/C16H11ClN2O2S/c17-12-8-10(6-7-14(12)20)9-13-15(21)19(16(22)18-13)11-4-2-1-3-5-11/h1-9,20H,(H,18,22)/b13-9+
InChIKey
QRDCGTGWWMTBGN-UKTHLTGXSA-N
Canonic Smiles
SC1=N/C(=C/c2ccc(c(c2)Cl)O)/C(=O)N1c1ccccc1
Isomeric Smiles
N1(C(=N/C(=C/c2cc(c(cc2)O)Cl)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.8788567
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.0529575
LogD (pH = 7.4)
3.0140889
Log P
4.192735
Molar Refractivity
89.8362
Polarizability
33.894146
Polar Surface Area
52.9
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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