Molecule

ID:105653

General Information
Structure
MolImage
Molecular Formula
C₈H₁₈N₄O₅
Molecular Mass
250.25232
Exact Mass
250.1277197
Charge
0
InChI
InChI=1S/C6H14N4O3.C2H4O2/c7-4(5(11)12)2-1-3-9-6(8)10-13;1-2(3)4/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10);1H3,(H,3,4)/t4-;/m0./s1
InChIKey
VYMCYRPQICLHKC-WCCKRBBISA-N
Canonic Smiles
CC(=O)O.ONC(=N)NCCC[C@@H](C(=O)O)N
Isomeric Smiles
CC(=O)O.N[C@@H](CCCNC(=N)NO)C(=O)O
Calculated Properties
JChem
Acid pKa
2.1966505
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-6.004631
LogD (pH = 7.4)
-4.778636
Log P
-3.2532802
Molar Refractivity
66.1805
Polarizability
17.59352
Polar Surface Area
131.46
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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