Molecule

ID:6119

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₃
Molecular Mass
193.19924
Exact Mass
193.07389322
Charge
0
InChI
InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m1/s1
InChIKey
UAQVHNZEONHPQG-SSDOTTSWSA-N
Canonic Smiles
C[C@H](C(=O)O)NC(=O)c1ccccc1
Isomeric Smiles
O=C(c1ccccc1)N[C@H](C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6599452
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.74319506
LogD (pH = 7.4)
-2.2268627
Log P
1.0943097
Molar Refractivity
50.6116
Polarizability
19.234276
Polar Surface Area
66.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.88
LOG S
-1.97
Solubility (Water)
2.07e+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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