Molecule

ID:80968

General Information
Structure
Molecular Formula
C₂₁H₂₆N₂O
Molecular Mass
322.44394
Exact Mass
322.20451346
Charge
0
InChI
InChI=1S/C21H26N2O/c1-13-16(23-11-14-8-6-7-9-17(14)24)10-15-18(19(13)22)21(4,5)12-20(15,2)3/h6-11,24H,12,22H2,1-5H3
InChIKey
RDULWXCBBSHYJV-UHFFFAOYSA-N
Canonic Smiles
Oc1ccccc1/C=N/c1cc2c(c(c1C)N)C(CC2(C)C)(C)C
Isomeric Smiles
N(=C\c1ccccc1O)/c1cc2c(c(c1C)N)C(C)(C)CC2(C)C
Calculated Properties
JChem
Acid pKa
8.832864
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
5.407187
LogD (pH = 7.4)
5.3945827
Log P
5.410255
Molar Refractivity
104.0387
Polarizability
38.000988
Polar Surface Area
58.61
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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