Molecule

ID:4502

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₈FNO₄
Molecular Mass
413.4818232
Exact Mass
413.2002366
Charge
0
InChI
InChI=1S/C24H28FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-10,15,18-19,27-28H,11-14H2,1-2H3,(H,29,30)/t18-,19-/m1/s1
InChIKey
MVPCJBDHTUCOBT-RTBURBONSA-N
Canonic Smiles
O[C@@H](C[C@H](CC(=O)O)O)CCc1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2
Isomeric Smiles
c12c(cccc1)n(c(c2c1ccc(cc1)F)CC[C@H](C[C@@H](O)CC(=O)O)O)C(C)C
Calculated Properties
JChem
Acid pKa
4.6158376
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.8568783
LogD (pH = 7.4)
1.0802739
Log P
3.793356
Molar Refractivity
114.0467
Polarizability
46.125923
Polar Surface Area
82.69
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.88
LOG S
-4.78
Solubility (Water)
6.91e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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