Molecule

ID:4018

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀FNO₃
Molecular Mass
199.1790032
Exact Mass
199.06447141
Charge
0
InChI
InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
InChIKey
VIIAUOZUUGXERI-ZETCQYMHSA-N
Canonic Smiles
OC(=O)[C@H](Cc1ccc(c(c1)F)O)N
Isomeric Smiles
N[C@@H](Cc1cc(F)c(O)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
1.5659343
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.3463511
LogD (pH = 7.4)
-1.389644
Log P
-1.3460473
Molar Refractivity
47.3136
Polarizability
18.269928
Polar Surface Area
83.55
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.02
LOG S
-1.96
Solubility (Water)
2.19e+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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