Molecule

ID:102456

General Information
Structure
Molecular Formula
C₅H₁₁N₃O₃
Molecular Mass
161.15914
Exact Mass
161.08004123
Charge
0
InChI
InChI=1S/C5H11N3O3/c6-3(5(10)11)1-2-4(9)8-7/h3H,1-2,6-7H2,(H,8,9)(H,10,11)/t3-/m0/s1
InChIKey
MOFBPUBBBREDCE-VKHMYHEASA-N
Canonic Smiles
NNC(=O)CC[C@@H](C(=O)O)N
Isomeric Smiles
NNC(=O)CC[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.630411
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-4.3060904
LogD (pH = 7.4)
-4.3024483
Log P
-4.2996116
Molar Refractivity
37.594
Polarizability
14.75165
Polar Surface Area
118.44
Rotatable Bonds
4
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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