Molecule

ID:119323

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₄Cl₂N₂O₈
Molecular Mass
515.34056
Exact Mass
514.0909711
Charge
0
InChI
InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31);1H/t7?,8-,15-,21-,22-;/m0./s1
InChIKey
CBHYYLPALVVVEY-LYNLVHCPSA-N
Canonic Smiles
CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1CC1C(=C2O)C(=O)c2c([C@@]1(C)O)c(Cl)ccc2O)O)O)C.Cl
Isomeric Smiles
[C@]12(C(=C3C(=O)c4c([C@](C3C[C@H]2[C@@H](C(=C(C1=O)C(=O)N)O)N(C)C)(O)C)c(ccc4O)Cl)O)O.Cl
Calculated Properties
JChem
Acid pKa
2.6491811
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-2.889993
LogD (pH = 7.4)
-3.3256438
Log P
-2.8858275
Molar Refractivity
118.9931
Polarizability
45.145546
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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