Molecule

ID:103856

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₂O₅
Molecular Mass
204.18058
Exact Mass
204.07462149
Charge
0
InChI
InChI=1S/C7H12N2O5/c8-4(7(13)14)1-2-5(10)9-3-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)
InChIKey
ACIJGUBIMXQCMF-UHFFFAOYSA-N
Canonic Smiles
O=C(CCC(C(=O)O)N)NCC(=O)O
Isomeric Smiles
NC(CCC(=O)NCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8301383
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-6.023634
LogD (pH = 7.4)
-7.5770884
Log P
-4.386051
Molar Refractivity
44.0912
Polarizability
17.651577
Polar Surface Area
129.72
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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