Molecule

ID:3367

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇F₂N₂O₇P
Molecular Mass
430.2966474
Exact Mass
430.07414396
Charge
0
InChI
InChI=1S/C17H17F2N2O7P/c18-17(19,29(26,27)28)12-4-3-9-7-11(2-1-10(9)8-12)16(25)21-13(15(20)24)5-6-14(22)23/h1-4,7-8,13H,5-6H2,(H2,20,24)(H,21,25)(H,22,23)(H2,26,27,28)/t13-/m0/s1
InChIKey
OWWCIKSGGKYNHT-ZDUSSCGKSA-N
Canonic Smiles
OC(=O)CC[C@@H](C(=O)N)NC(=O)c1ccc2c(c1)ccc(c2)C(P(=O)(O)O)(F)F
Isomeric Smiles
P(=O)(O)(O)C(F)(F)c1cc2ccc(cc2cc1)C(=O)N[C@H](C(=O)N)CCC(=O)O
Calculated Properties
JChem
Acid pKa
0.50406015
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-3.4681764
LogD (pH = 7.4)
-5.630393
Log P
0.05309162
Molar Refractivity
96.3963
Polarizability
37.37147
Polar Surface Area
167.02
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.59
LOG S
-4.27
Solubility (Water)
2.31e-02 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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