Molecule

ID:72797

General Information
Structure
MolImage
Molecular Formula
C₅₀H₄₆CaF₂N₂O₈
Molecular Mass
880.9836464
Exact Mass
880.28481386
Charge
0
InChI
InChI=1S/2C25H24FNO4.Ca/c2*26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h2*1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/q;;+2/p-2/b2*12-11+;/t2*18-,19-;/m11./s1
InChIKey
RHGYHLPFVJEAOC-FFNUKLMVSA-L
Canonic Smiles
O[C@H](C[C@@H](/C=C/c1c(nc2c(c1c1ccc(cc1)F)cccc2)C1CC1)O)CC(=O)[O-].O[C@H](C[C@@H](/C=C/c1c(nc2c(c1c1ccc(cc1)F)cccc2)C1CC1)O)CC(=O)[O-].[Ca+2]
Isomeric Smiles
c1ccc2c(c1)c(c(c(n2)C1CC1)/C=C/[C@@H](O)C[C@H](CC(=O)[O-])O)c1ccc(cc1)F.c1(c(c(c2c(n1)cccc2)c1ccc(cc1)F)/C=C/[C@@H](O)C[C@H](CC(=O)[O-])O)C1CC1.[Ca+2]
Calculated Properties
JChem
Acid pKa
4.1270967
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.5521677
LogD (pH = 7.4)
0.88797456
Log P
2.9240363
Molar Refractivity
126.5763
Polarizability
46.615173
Polar Surface Area
93.48
Rotatable Bonds
16
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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