Molecule

ID:92009

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃
Molecular Mass
185.22514
Exact Mass
185.09529737
Charge
0
InChI
InChI=1S/C11H11N3/c1-8-2-4-9(5-3-8)10-6-7-13-11(12)14-10/h2-7H,1H3,(H2,12,13,14)
InChIKey
SEAVIOKUWQLSPU-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1ccnc(n1)N
Isomeric Smiles
n1ccc(nc1N)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
16.544804
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4253504
LogD (pH = 7.4)
2.4458249
Log P
2.4460926
Molar Refractivity
57.1741
Polarizability
22.441874
Polar Surface Area
51.8
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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