Molecule

ID:106288

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈F₃N₃O₄
Molecular Mass
397.3484296
Exact Mass
397.12494073
Charge
0
InChI
InChI=1S/C18H18F3N3O4/c1-9(22)17(27)24-6-2-3-13(24)16(26)23-10-4-5-11-12(18(19,20)21)8-15(25)28-14(11)7-10/h4-5,7-9,13H,2-3,6,22H2,1H3,(H,23,26)/t9-,13+/m1/s1
InChIKey
GGRRKBLWOMKWNS-RNCFNFMXSA-N
Canonic Smiles
O=C([C@@H]1CCCN1C(=O)[C@H](N)C)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
Isomeric Smiles
C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.781174
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3847843
LogD (pH = 7.4)
0.30476585
Log P
1.0656726
Molar Refractivity
94.4662
Polarizability
34.905426
Polar Surface Area
101.73
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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