Molecule

ID:4091

General Information
Structure
Molecular Formula
C₁₄H₁₆N₂O₃
Molecular Mass
260.28844
Exact Mass
260.11609238
Charge
0
InChI
InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1
InChIKey
LSGOTAXPWMCUCK-RYUDHWBXSA-N
Canonic Smiles
O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@H]1CCC2
Isomeric Smiles
N1[C@H](C(=O)N2[C@H](C1=O)CCC2)Cc1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
9.489837
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.55234456
LogD (pH = 7.4)
0.5489038
Log P
0.5523886
Molar Refractivity
68.8838
Polarizability
26.65249
Polar Surface Area
69.64
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.44
LOG S
-1.37
Solubility (Water)
1.12e+01 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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