Molecule

ID:120752

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄
Molecular Mass
200.23978
Exact Mass
200.1061964
Charge
0
InChI
InChI=1S/C11H12N4/c12-9-3-1-2-8(6-9)11-13-10(14-15-11)7-4-5-7/h1-3,6-7H,4-5,12H2,(H,13,14,15)
InChIKey
ODDGTCDQXORBSD-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)c1[nH]nc(n1)C1CC1
Isomeric Smiles
n1c(n[nH]c1c1cc(N)ccc1)C1CC1
Calculated Properties
JChem
Acid pKa
11.2609005
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1307805
LogD (pH = 7.4)
2.1352797
Log P
2.1353962
Molar Refractivity
70.7451
Polarizability
22.37608
Polar Surface Area
67.59
Rotatable Bonds
2
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
No Data Available
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Molecule Details
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References
Bioactivity
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