Molecule

ID:102483

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O₂
Molecular Mass
257.2878
Exact Mass
257.11642674
Charge
0
InChI
InChI=1S/C14H15N3O2/c15-8-13(18)16-9-14(19)17-12-6-5-10-3-1-2-4-11(10)7-12/h1-7H,8-9,15H2,(H,16,18)(H,17,19)
InChIKey
BJDWMUJHVVQXKQ-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)NCC(=O)Nc1ccc2c(c1)cccc2
Isomeric Smiles
NCC(=O)NCC(=O)Nc1ccc2ccccc2c1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.40
LogD (pH = 5.5)
-2.09
Log P
0.17
Rotatable Bonds
4
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
7.84
Polar Surface Area
84.22
Polarizability
27.42
Molar Refractivity
73.53
LOG S
-3.72
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
References
Bioactivity
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