Molecule

ID:4364

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₄O₂
Molecular Mass
298.33972
Exact Mass
298.14297584
Charge
0
InChI
InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)
InChIKey
NOIIUHRQUVNIDD-UHFFFAOYSA-N
Canonic Smiles
O=C(NCc1ccccc1)CCNNC(=O)c1ccncc1
Isomeric Smiles
O=C(NCc1ccccc1)CCNNC(=O)c1ccncc1
Calculated Properties
JChem
Acid pKa
13.652997
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.38634753
LogD (pH = 7.4)
0.38957518
Log P
0.38961667
Molar Refractivity
93.9066
Polarizability
31.85844
Polar Surface Area
83.12
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.65
LOG S
-3.53
Solubility (Water)
8.73e-02 g/l
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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