Molecule

ID:117532

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃
Molecular Mass
223.27312
Exact Mass
223.11094743
Charge
0
InChI
InChI=1S/C14H13N3/c15-14(16)17-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2,(H4,15,16,17)
InChIKey
HXBDAQXPMQOXMM-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Nc1ccc2c(c1)Cc1c2cccc1
Isomeric Smiles
c12c(c3c(C1)cccc3)ccc(NC(=N)N)c2
Calculated Properties
JChem
Acid pKa
17.034122
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.3062684
LogD (pH = 7.4)
0.7125658
Log P
2.7130125
Molar Refractivity
81.0072
Polarizability
27.212328
Polar Surface Area
61.9
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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