Molecule
ID:119820
General Information
Molecular Formula
C₁₉H₂₀ClNO₆S
Molecular Mass
425.8832
Exact Mass
425.06998605
Charge
0
InChI
InChI=1S/C19H20ClNO6S/c1-26-17-9-12-7-8-21(28(24,25)14-5-3-13(20)4-6-14)16(11-19(22)23)15(12)10-18(17)27-2/h3-6,9-10,16H,7-8,11H2,1-2H3,(H,22,23)
InChIKey
NQSYAWYKVLDOCA-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1OC)CCN(C2CC(=O)O)S(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
S(=O)(=O)(N1C(c2c(cc(c(c2)OC)OC)CC1)CC(=O)O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.6277902
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.98591363
LogD (pH = 7.4)
-0.4786831
Log P
2.8544557
Molar Refractivity
104.1169
Polarizability
41.205956
Polar Surface Area
93.14
Rotatable Bonds
5
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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