Molecule

ID:35258

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄
Molecular Mass
200.23978
Exact Mass
200.1061964
Charge
0
InChI
InChI=1S/C11H12N4/c1-4-12-5-2-8(1)10-11-9(3-6-13-10)14-7-15-11/h1-2,4-5,7,10,13H,3,6H2,(H,14,15)
InChIKey
RLBFZHROWYDVOA-UHFFFAOYSA-N
Canonic Smiles
n1ccc(cc1)C1NCCc2c1[nH]cn2
Isomeric Smiles
c12c(nc[nH]2)CCNC1c1ccncc1
Calculated Properties
JChem
Acid pKa
13.559939
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.04194
LogD (pH = 7.4)
-0.36547706
Log P
-0.030594565
Molar Refractivity
56.996
Polarizability
22.072985
Polar Surface Area
53.6
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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