Molecule

ID:5507

General Information
Structure
Molecular Formula
C₁₉H₂₁N₃O₂
Molecular Mass
323.38894
Exact Mass
323.16337693
Charge
0
InChI
InChI=1S/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)/t19-/m0/s1
InChIKey
LQOCXPOKEPYGTJ-IBGZPJMESA-N
Canonic Smiles
COc1cccc(c1)c1cccc(c1)[C@]1(C)CC(=O)N(C(=N1)N)C
Isomeric Smiles
COc1cccc(c1)c1cccc([C@]2(C)CC(=O)N(C)C(=N2)N)c1
Calculated Properties
JChem
Acid pKa
18.226143
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.537172
LogD (pH = 7.4)
2.573351
Log P
2.6346674
Molar Refractivity
93.3418
Polarizability
37.1909
Polar Surface Area
67.92
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.03
LOG S
-4.29
Solubility (Water)
1.67e-02 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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