Molecule
ID:72124
General Information
Molecular Formula
C₉H₈N₆O
Molecular Mass
216.19942
Exact Mass
216.07595891
Charge
0
InChI
InChI=1S/C9H8N6O/c10-3-5-7(11)14-15-8(5)13-12-6(9(15)16)4-1-2-4/h4,13H,1-2H2,(H2,11,14)
InChIKey
YULDPUDVVVYPEU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)nn2c1[nH]nc(c2=O)C1CC1
Isomeric Smiles
n12c(c(c(n2)N)C#N)[nH]nc(c1=O)C1CC1
Calculated Properties
JChem
Acid pKa
5.775824
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.7561214
LogD (pH = 7.4)
-0.4514606
Log P
0.9366257
Molar Refractivity
57.4294
Polarizability
19.887747
Polar Surface Area
109.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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