Molecule

ID:16945

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃O₂
Molecular Mass
169.18114
Exact Mass
169.08512661
Charge
0
InChI
InChI=1S/C7H11N3O2/c1-3-5(4(2)10-9-3)6(8)7(11)12/h6H,8H2,1-2H3,(H,9,10)(H,11,12)
InChIKey
LLUFIONGXCUZRI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1c(C)n[nH]c1C)N
Isomeric Smiles
c1(C(C(=O)O)N)c(n[nH]c1C)C
Calculated Properties
JChem
Acid pKa
1.6712917
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.838179
LogD (pH = 7.4)
-2.8691943
Log P
-2.8386333
Molar Refractivity
43.7899
Polarizability
16.439173
Polar Surface Area
92.0
Rotatable Bonds
2
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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