Molecule

ID:3694

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃
Molecular Mass
197.23584
Exact Mass
197.09529737
Charge
0
InChI
InChI=1S/C12H11N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2,(H2,13,14)
InChIKey
QKVREUJWFZJEJK-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc2c(c1)CCc1c2cccc1
Isomeric Smiles
c1c2CCc3ccccc3c2nnc1N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0451064
LogD (pH = 7.4)
2.1362326
Log P
2.1375275
Molar Refractivity
61.8227
Polarizability
23.466936
Polar Surface Area
51.8
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.76
LOG S
-2.04
Solubility (Water)
1.80e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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