Molecule
ID:119643
General Information
Molecular Formula
C₂₇H₃₇FO₆
Molecular Mass
476.5774832
Exact Mass
476.25741712
Charge
0
InChI
InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16?,19-,20?,21?,24-,25-,26-,27-/m0/s1
InChIKey
SNHRLVCMMWUAJD-ISLXVIIWSA-N
Canonic Smiles
CCCCC(=O)O[C@@]1(C(C)CC2[C@]1(C)CC(O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)CO
Isomeric Smiles
[C@]12([C@](C(CC1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)(C(C2)O)F)C)(C(=O)CO)OC(=O)CCCC)C
Calculated Properties
JChem
Acid pKa
13.403713
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.7123682
LogD (pH = 7.4)
3.7123678
Log P
3.7123682
Molar Refractivity
125.4733
Polarizability
48.962906
Polar Surface Area
100.9
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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