Molecule

ID:38709

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇N₃O₅
Molecular Mass
247.24838
Exact Mass
247.11682066
Charge
0
InChI
InChI=1S/C9H17N3O5/c1-9(2,3)17-8(16)12-5(6(13)14)4-11-7(10)15/h5H,4H2,1-3H3,(H,12,16)(H,13,14)(H3,10,11,15)/t5-/m0/s1
InChIKey
OLIBIUKNOFSXFF-YFKPBYRVSA-N
Canonic Smiles
NC(=O)NC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(NC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)N
Calculated Properties
JChem
Acid pKa
3.7888052
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-2.4681137
LogD (pH = 7.4)
-4.022593
Log P
-0.7551046
Molar Refractivity
56.692
Polarizability
22.310726
Polar Surface Area
130.75
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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