Molecule

ID:73063

General Information
Structure
Molecular Formula
C₂₂H₂₃ClN₂O₈
Molecular Mass
478.87962
Exact Mass
478.11429339
Charge
0
InChI
InChI=1S/C22H22N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31);1H/t10-,14-,15+,17+,22+;/m1./s1
InChIKey
VZQARNDJLLWXGL-CCHMMTNSSA-N
Canonic Smiles
CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1[C@@H](O)[C@@H]1C(=C)c3cccc(c3C(=O)C1=C2O)O)O)O)C.Cl
Isomeric Smiles
c1cc(c2c(c1)C(=C)[C@@H]1C(=C([C@]3([C@@H]([C@H]1O)[C@@H](C(=C(C3=O)C(=O)N)O)N(C)C)O)O)C2=O)O.Cl
Calculated Properties
JChem
Acid pKa
-2.2804315
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-4.5773673
LogD (pH = 7.4)
-6.4795337
Log P
-3.6468134
Molar Refractivity
113.6694
Polarizability
43.031315
Polar Surface Area
181.62
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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