Molecule

ID:4898

General Information
Structure
Molecular Formula
C₂₁H₁₈N₄O₂
Molecular Mass
358.39322
Exact Mass
358.14297584
Charge
0
InChI
InChI=1S/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27)
InChIKey
SRPOHNDQBDHONJ-UHFFFAOYSA-N
Canonic Smiles
NC(=O)NCc1cccc(c1)c1cccc(c1O)c1cc2c([nH]1)ccnc2
Isomeric Smiles
n1ccc2c(c1)cc([nH]2)c1cccc(c1O)c1cccc(c1)CNC(=O)N
Calculated Properties
JChem
Acid pKa
9.416052
H Acceptors
3
H Donor
4
LogD (pH = 5.5)
1.397595
LogD (pH = 7.4)
1.7039783
Log P
2.163563
Molar Refractivity
103.7123
Polarizability
43.26976
Polar Surface Area
104.03
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.69
LOG S
-4.81
Solubility (Water)
5.60e-03 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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