Molecule

ID:17180

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃O₂
Molecular Mass
169.18114
Exact Mass
169.08512661
Charge
0
InChI
InChI=1S/C7H11N3O2/c1-4-7(8)5(2)10(9-4)3-6(11)12/h3,8H2,1-2H3,(H,11,12)
InChIKey
JNPJNBBUGOGDFW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(c(c1C)N)C
Isomeric Smiles
n1(c(c(c(n1)C)N)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.9562848
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.2646368
LogD (pH = 7.4)
-3.8522503
Log P
-0.9156662
Molar Refractivity
55.4876
Polarizability
16.078451
Polar Surface Area
81.14
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
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Molecule Details
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References
Bioactivity
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