Molecule

ID:45148

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₂
Molecular Mass
167.16526
Exact Mass
167.06947654
Charge
0
InChI
InChI=1S/C7H9N3O2/c1-12-7(11)5-3-2-4(8)6(9)10-5/h2-3H,8H2,1H3,(H2,9,10)
InChIKey
YTBZFBYYFHHMHY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(n1)N)N
Isomeric Smiles
n1c(c(ccc1C(=O)OC)N)N
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.13626762
LogD (pH = 7.4)
-0.11872215
Log P
-0.1184937
Molar Refractivity
45.2687
Polarizability
16.1935
Polar Surface Area
91.23
Rotatable Bonds
2
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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