Molecule

ID:106305

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₀F₃N₅O₆
Molecular Mass
541.5201096
Exact Mass
541.21481837
Charge
0
InChI
InChI=1S/C24H30F3N5O6/c1-12(29-14(3)33)21(35)30-13(2)22(36)32-18(6-4-5-9-28)23(37)31-15-7-8-16-17(24(25,26)27)11-20(34)38-19(16)10-15/h7-8,10-13,18H,4-6,9,28H2,1-3H3,(H,29,33)(H,30,35)(H,31,37)(H,32,36)/t12-,13-,18-/m0/s1
InChIKey
XSSJBUKTAFWLLP-LXIYXOSZSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)C
Isomeric Smiles
C[C@H](NC(=O)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.561179
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-3.0804808
LogD (pH = 7.4)
-2.6585913
Log P
-0.22344543
Molar Refractivity
130.8305
Polarizability
49.145344
Polar Surface Area
168.72
Rotatable Bonds
12
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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