Molecule

ID:58271

General Information
Structure
Molecular Formula
C₇H₁₁N₃O
Molecular Mass
153.18174
Exact Mass
153.09021199
Charge
0
InChI
InChI=1S/C7H11N3O/c1-8-4-6-9-7(11-10-6)5-2-3-5/h5,8H,2-4H2,1H3
InChIKey
ICDWOXKTCNBLBQ-UHFFFAOYSA-N
Canonic Smiles
CNCc1noc(n1)C1CC1
Isomeric Smiles
n1c(onc1CNC)C1CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.73614115
LogD (pH = 7.4)
0.58283913
Log P
0.7112445
Molar Refractivity
41.2727
Polarizability
15.394609
Polar Surface Area
50.95
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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