Molecule

ID:3785

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₂O₄
Molecular Mass
188.18118
Exact Mass
188.07970687
Charge
0
InChI
InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
InChIKey
KSMRODHGGIIXDV-YFKPBYRVSA-N
Canonic Smiles
NC(=O)CC[C@@H](C(=O)O)NC(=O)C
Isomeric Smiles
CC(=O)N[C@@H](CCC(=O)N)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-5.20
LogD (pH = 5.5)
-3.66
Log P
-1.92
Rotatable Bonds
5
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.76
Polar Surface Area
109.49
Polarizability
17.84
Molar Refractivity
42.55
LOG S
-0.12
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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