Molecule

ID:41570

General Information
Structure
Molecular Formula
C₉H₆N₄
Molecular Mass
170.17074
Exact Mass
170.05924621
Charge
0
InChI
InChI=1S/C9H6N4/c10-5-8(6-11)9(12)7-1-3-13-4-2-7/h1-4H,12H2
InChIKey
PRUODAMLZRAADU-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C(c1ccncc1)N)C#N
Isomeric Smiles
C(=C(c1ccncc1)N)(C#N)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.43798077
LogD (pH = 7.4)
-0.43586686
Log P
-0.43583983
Molar Refractivity
48.4857
Polarizability
17.4465
Polar Surface Area
86.49
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
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Molecule Details
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References
Bioactivity
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