Molecule

ID:5976

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₆N₄O
Molecular Mass
340.37794
Exact Mass
340.13241115
Charge
0
InChI
InChI=1S/C21H16N4O/c26-21-16-11-20(25-18(16)6-8-23-21)14-5-7-22-19(10-14)15-9-13-3-1-2-4-17(13)24-12-15/h1-5,7,9-12,25H,6,8H2,(H,23,26)
InChIKey
OWFLADWRSCINST-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCc2c1cc([nH]2)c1ccnc(c1)c1cnc2c(c1)cccc2
Isomeric Smiles
c1c2ccccc2ncc1c1cc(ccn1)c1cc2C(=O)NCCc2[nH]1
Calculated Properties
JChem
Acid pKa
11.952985
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3749003
LogD (pH = 7.4)
2.3985977
Log P
2.3989189
Molar Refractivity
99.6317
Polarizability
41.571804
Polar Surface Area
70.67
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.1
LOG S
-4.63
Solubility (Water)
7.92e-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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