Molecule

ID:3067

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)/t8-/m0/s1
InChIKey
DEBQMEYEKKWIKC-QMMMGPOBSA-N
Canonic Smiles
OC(=O)[C@H](Cc1c[nH]c2c1c(F)ccc2)N
Isomeric Smiles
N[C@@H](Cc1c[nH]c2c1c(F)ccc2)C(=O)O
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
ALOGPS 2.1
Log P
-0.9
LOG S
-2.14
Solubility (Water)
1.59e+00 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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