Molecule

ID:717

General Information
Structure
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Molecular Formula
C₂₇H₃₆ClFO₅
Molecular Mass
495.0231432
Exact Mass
494.22353015
Charge
0
InChI
InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1
InChIKey
SXYZQZLHAIHKKY-GSTUPEFVSA-N
Canonic Smiles
O=C1C=C[C@]2(C(=C1)[C@@H](F)C[C@@H]1[C@]2(Cl)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@@H]2C(=O)COC(=O)C(C)(C)C)C)C)C
Isomeric Smiles
Cl[C@@]12[C@H]([C@H]3[C@@]([C@H]([C@@H](C3)C)C(=O)COC(=O)C(C)(C)C)(C[C@@H]1O)C)C[C@H](F)C1=CC(=O)C=C[C@]21C
Calculated Properties
JChem
Acid pKa
13.806746
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.7154837
LogD (pH = 7.4)
4.7154837
Log P
4.7154837
Molar Refractivity
128.5903
Polarizability
50.176743
Polar Surface Area
80.67
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.17
LOG S
-5.68
Solubility (Water)
1.03e-03 g/l
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
No Data Available
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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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