Molecule
ID:44806
General Information
Molecular Formula
C₁₁H₁₃ClN₂O₃S
Molecular Mass
288.75052
Exact Mass
288.03354097
Charge
0
InChI
InChI=1S/C11H12N2O3S.ClH/c1-15-7-3-6-4-10(11(12)13-14)17-9(6)5-8(7)16-2;/h3-5,14H,1-2H3,(H2,12,13);1H
InChIKey
DVWBMWJOYIFITF-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1cc2c(s1)cc(c(c2)OC)OC)\N.Cl
Isomeric Smiles
c1(sc2c(c1)cc(c(c2)OC)OC)/C(=N/O)/N.Cl
Calculated Properties
JChem
Acid pKa
10.227892
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.5831747
LogD (pH = 7.4)
1.5830055
Log P
1.5836543
Molar Refractivity
65.1308
Polarizability
25.929705
Polar Surface Area
77.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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