Molecule

ID:71965

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃O
Molecular Mass
149.14998
Exact Mass
149.05891186
Charge
0
InChI
InChI=1S/C7H7N3O/c1-2-10-5-9-4-6(3-8)7(10)11/h4-5H,2H2,1H3
InChIKey
ALNOIJZZESNXAU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cncn(c1=O)CC
Isomeric Smiles
c1ncn(c(=O)c1C#N)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.1654408
LogD (pH = 7.4)
-0.16544002
Log P
-0.16544002
Molar Refractivity
39.5581
Polarizability
14.473846
Polar Surface Area
56.46
Rotatable Bonds
1
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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