Molecule

ID:3004

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁FN₂O₂
Molecular Mass
222.2156432
Exact Mass
222.08045582
Charge
0
InChI
InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1
InChIKey
INPQIVHQSQUEAJ-VIFPVBQESA-N
Canonic Smiles
N[C@H](C(=O)O)Cc1c[nH]c2c1cc(F)cc2
Isomeric Smiles
N[C@@H](Cc1c[nH]c2c1cc(F)cc2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.1247466
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.94331914
LogD (pH = 7.4)
-0.94716156
Log P
-0.9433259
Molar Refractivity
56.4192
Polarizability
22.75195
Polar Surface Area
79.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.02
LOG S
-2.26
Solubility (Water)
1.21e+00 g/l
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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