Molecule

ID:100585

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁FN₂O₂
Molecular Mass
222.2156432
Exact Mass
222.08045582
Charge
0
InChI
InChI=1S/C11H11FN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)
InChIKey
DEBQMEYEKKWIKC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1c[nH]c2c1c(F)ccc2)N
Isomeric Smiles
[nH]1c2c(c(ccc2)F)c(c1)CC(C(=O)O)N
Calculated Properties
JChem
Acid pKa
2.1844003
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.9432469
LogD (pH = 7.4)
-0.94746006
Log P
-0.9432493
Molar Refractivity
56.4192
Polarizability
22.756464
Polar Surface Area
79.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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