Molecule

ID:51112

General Information
Structure
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Molecular Formula
C₃₂H₃₆ClNO₈
Molecular Mass
598.08314
Exact Mass
597.2129448
Charge
0
InChI
InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;
InChIKey
PYTMYKVIJXPNBD-OQKDUQJOSA-N
Canonic Smiles
OC(=O)CC(C(=O)O)(CC(=O)O)O.CCN(CCOc1ccc(cc1)/C(=C(/c1ccccc1)\Cl)/c1ccccc1)CC
Isomeric Smiles
C(CC(=O)O)(CC(=O)O)(C(=O)O)O.C(=C(\c1ccccc1)/Cl)(/c1ccc(cc1)OCCN(CC)CC)\c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1481478
LogD (pH = 7.4)
4.573795
Log P
6.474938
Molar Refractivity
133.7612
Polarizability
48.233112
Polar Surface Area
12.47
Rotatable Bonds
14
Lipinski's Rule of Five
false
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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