Molecule

ID:40790

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c1-2-3-11-5-6(4-9)7(12)10-8(11)13/h2,5H,1,3H2,(H,10,12,13)
InChIKey
LPDJFWOEFJOJMB-UHFFFAOYSA-N
Canonic Smiles
C=CCn1cc(C#N)c(=O)[nH]c1=O
Isomeric Smiles
[nH]1c(=O)n(cc(c1=O)C#N)CC=C
Calculated Properties
JChem
Acid pKa
2.5013554
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9952723
LogD (pH = 7.4)
-2.0309758
Log P
-0.08850649
Molar Refractivity
45.0823
Polarizability
16.593708
Polar Surface Area
73.2
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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