Molecule

ID:134362

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₄ClFO₇
Molecular Mass
525.0060632
Exact Mass
524.19770933
Charge
0
InChI
InChI=1S/C27H34ClFO7/c1-5-22(33)35-14-21(32)27(36-23(34)13-28)15(2)10-19-18-7-6-16-11-17(30)8-9-24(16,3)26(18,29)20(31)12-25(19,27)4/h8-9,11,15,18-20,31H,5-7,10,12-14H2,1-4H3/t15-,18-,19-,20-,24-,25-,26?,27-/m0/s1
InChIKey
UOCNBCVPZWLUKX-HOBFILNXSA-N
Canonic Smiles
ClCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)C1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)COC(=O)CC
Isomeric Smiles
CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H](C1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)O)C)C)OC(=O)CCl
Calculated Properties
JChem
Acid pKa
13.635525
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.8017
LogD (pH = 7.4)
3.8016999
Log P
3.8017
Molar Refractivity
130.176
Polarizability
51.040146
Polar Surface Area
106.97
Rotatable Bonds
8
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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