Molecule

ID:134274

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆N₂O₃
Molecular Mass
188.22424
Exact Mass
188.11609238
Charge
0
InChI
InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKey
VEYYWZRYIYDQJM-ZETCQYMHSA-N
Canonic Smiles
CC(=O)N[C@H](C(=O)O)CCCCN
Isomeric Smiles
CC(=O)N[C@@H](CCCCN)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.16
LogD (pH = 5.5)
-3.16
Log P
-3.15
Rotatable Bonds
6
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.89
Polar Surface Area
92.42
Polarizability
20.01
Molar Refractivity
47.25
LOG S
-0.33
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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