Molecule

ID:127534

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁N₅O₂
Molecular Mass
375.42374
Exact Mass
375.16952494
Charge
0
InChI
InChI=1S/C21H21N5O2/c1-27-17-5-3-4-14(12-17)13-23-18-10-11-19-24-20(21(28-2)26(19)25-18)15-6-8-16(22)9-7-15/h3-12H,13,22H2,1-2H3,(H,23,25)
InChIKey
HQRHGSRWOHGIRI-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)CNc1ccc2n(n1)c(OC)c(n2)c1ccc(cc1)N
Isomeric Smiles
COc1cccc(CNc2ccc3n(n2)c(c(n3)c2ccc(N)cc2)OC)c1
Calculated Properties
JChem
Acid pKa
17.997517
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.4200635
LogD (pH = 7.4)
3.4227455
Log P
3.4227796
Molar Refractivity
120.5378
Polarizability
42.088863
Polar Surface Area
86.7
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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