Molecule

ID:3050

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃O₃
Molecular Mass
297.3086
Exact Mass
297.11134136
Charge
0
InChI
InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)
InChIKey
BNDYIYYKEIXHNK-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(ncnc2cc1OC)Nc1cccc(c1)O
Isomeric Smiles
n1cnc2c(c1Nc1cc(ccc1)O)cc(c(c2)OC)OC
Calculated Properties
JChem
Acid pKa
9.666011
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.787674
LogD (pH = 7.4)
2.8374958
Log P
2.840538
Molar Refractivity
82.5075
Polarizability
32.41215
Polar Surface Area
76.5
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.1
LOG S
-3.35
Solubility (Water)
1.33e-01 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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