Molecule

ID:61055

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₆
Molecular Mass
230.26906
Exact Mass
230.12799448
Charge
0
InChI
InChI=1S/C11H14N6/c12-10(13)16-11(14)17-9(6-7-15-17)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H5,12,13,14,16)
InChIKey
SZZOILYQDCPXTM-UHFFFAOYSA-N
Canonic Smiles
N=C(N1N=CCC1c1ccccc1)NC(=N)N
Isomeric Smiles
N1(C(=N)NC(=N)N)N=CCC1c1ccccc1
Calculated Properties
JChem
Acid pKa
19.69459
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-3.7696118
LogD (pH = 7.4)
-2.1919286
Log P
0.5026151
Molar Refractivity
85.9465
Polarizability
24.397818
Polar Surface Area
101.35
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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