Molecule

ID:54893

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O
Molecular Mass
151.16586
Exact Mass
151.07456192
Charge
0
InChI
InChI=1S/C7H9N3O/c8-5-3-6(11)10-7(9-5)4-1-2-4/h3-4H,1-2H2,(H3,8,9,10,11)
InChIKey
XTZHLWBCKCRMEN-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(O)nc(n1)C1CC1
Isomeric Smiles
c1(nc(cc(n1)O)N)C1CC1
Calculated Properties
JChem
Acid pKa
13.055369
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4622473
LogD (pH = 7.4)
1.4625024
Log P
1.4625065
Molar Refractivity
42.0542
Polarizability
15.032357
Polar Surface Area
72.03
Rotatable Bonds
1
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
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References
Bioactivity
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