Molecule

ID:31776

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₂
Molecular Mass
167.16526
Exact Mass
167.06947654
Charge
0
InChI
InChI=1S/C7H9N3O2/c1-5(6(11)12)10-7-8-3-2-4-9-7/h2-5H,1H3,(H,11,12)(H,8,9,10)
InChIKey
BAWRRKZCBDUZKE-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Nc1ncccn1
Isomeric Smiles
c1(NC(C(=O)O)C)ncccn1
Calculated Properties
JChem
Acid pKa
2.6497889
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8659822
LogD (pH = 7.4)
-3.1592755
Log P
-0.52885014
Molar Refractivity
43.4406
Polarizability
15.794816
Polar Surface Area
75.11
Rotatable Bonds
3
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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