Molecule

ID:1628

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₉FN₄O₄
Molecular Mass
444.4991632
Exact Mass
444.21728365
Charge
0
InChI
InChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1
InChIKey
QTPYRNAKLBXKNP-SFHVURJKSA-N
Canonic Smiles
CCCC[C@@H](C(=O)C(=O)Nc1ccn[nH]1)NC(=O)OCC1(CCC1)Cc1ccc(cc1)F
Isomeric Smiles
CCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(=O)Nc1ccn[nH]1
Calculated Properties
JChem
Acid pKa
11.904179
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
4.7122035
LogD (pH = 7.4)
4.71229
Log P
4.712304
Molar Refractivity
117.7082
Polarizability
44.693504
Polar Surface Area
113.18
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.92
LOG S
-5.0
Solubility (Water)
4.46e-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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