Molecule

ID:102774

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₅ClN₂O₈
Molecular Mass
480.8955
Exact Mass
480.12994345
Charge
0
InChI
InChI=1S/C22H24N2O8.ClH/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30);1H
InChIKey
XMEVHPAGJVLHIG-UHFFFAOYSA-N
Canonic Smiles
CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)cccc2O)O)O)C.Cl
Isomeric Smiles
Cl.CN(C)C1C2CC3C(=C(O)C2(O)C(=O)C(=C1O)C(=O)N)C(=O)c1c(O)cccc1C3(C)O
Calculated Properties
JChem
Acid pKa
-2.2437224
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-4.3970165
LogD (pH = 7.4)
-6.222226
Log P
-3.5476153
Molar Refractivity
114.1883
Polarizability
43.205765
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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