Molecule

ID:3009

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O₄
Molecular Mass
228.24504
Exact Mass
228.111007
Charge
0
InChI
InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1
InChIKey
PIXJURSCCVBKRF-LURJTMIESA-N
Canonic Smiles
N[C@H](C(=O)O)Cc1c(o[nH]c1=O)C(C)(C)C
Isomeric Smiles
O=c1c(c(o[nH]1)C(C)(C)C)C[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.1696599
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.3335743
LogD (pH = 7.4)
-3.046982
Log P
-2.1763866
Molar Refractivity
56.6639
Polarizability
22.209991
Polar Surface Area
101.65
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.32
LOG S
-2.85
Solubility (Water)
4.19e-01 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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