Molecule

ID:33905

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄
Molecular Mass
210.2346
Exact Mass
210.09054634
Charge
0
InChI
InChI=1S/C12H10N4/c13-7-11-4-2-6-15-12(11)16-9-10-3-1-5-14-8-10/h1-6,8H,9H2,(H,15,16)
InChIKey
JKRJFBGOHOQISX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1NCc1cccnc1
Isomeric Smiles
c1(c(C#N)cccn1)NCc1cnccc1
Calculated Properties
JChem
Acid pKa
16.983572
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1118436
LogD (pH = 7.4)
1.1846753
Log P
1.1857059
Molar Refractivity
62.5857
Polarizability
22.934895
Polar Surface Area
61.6
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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