Molecule

ID:2446

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O₂
Molecular Mass
196.24624
Exact Mass
196.12117776
Charge
0
InChI
InChI=1S/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14)/t7-,8+,9-/m0/s1
InChIKey
LAJWZJCOWPUSOA-YIZRAAEISA-N
Canonic Smiles
N[C@H](C(=O)O)CC[C@@H]1C=C[C@@H](C=C1)N
Isomeric Smiles
N[C@H]1C=C[C@@H](CC[C@H](N)C(=O)O)C=C1
Calculated Properties
JChem
Acid pKa
2.6297185
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-5.1090426
LogD (pH = 7.4)
-3.8757832
Log P
-2.5658865
Molar Refractivity
56.0249
Polarizability
21.501015
Polar Surface Area
89.34
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.3
LOG S
-1.69
Solubility (Water)
4.00e+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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