Molecule

ID:3684

General Information
Structure
Molecular Formula
C₁₀H₁₂N₂O₃
Molecular Mass
208.21388
Exact Mass
208.08479225
Charge
0
InChI
InChI=1S/C10H12N2O3/c11-10(15)12-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/t8-/m0/s1
InChIKey
IPWQOZCSQLTKOI-QMMMGPOBSA-N
Canonic Smiles
OC(=O)[C@H](Cc1ccccc1)NC(=O)N
Isomeric Smiles
N([C@H](C(=O)O)Cc1ccccc1)C(=O)N
Calculated Properties
JChem
Acid pKa
3.9553182
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.9895086
LogD (pH = 7.4)
-2.621219
Log P
0.5629161
Molar Refractivity
53.2368
Polarizability
20.598383
Polar Surface Area
92.42
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.65
LOG S
-2.05
Solubility (Water)
1.84e+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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