Molecule

ID:126225

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃N₃O₃
Molecular Mass
365.42562
Exact Mass
365.17394161
Charge
0
InChI
InChI=1S/C21H23N3O3/c1-18(2)14-10-19-8-5-9-24(19)17(27)20(14,23-16(19)26)11-21(18)15(25)12-6-3-4-7-13(12)22-21/h3-4,6-7,14,22H,5,8-11H2,1-2H3,(H,23,26)/t14-,19+,20+,21-/m0/s1
InChIKey
MWOFPQAPILIIPR-DJJZHVJBSA-N
Canonic Smiles
O=C1N2CCC[C@@]32C[C@@H]2[C@]1(NC3=O)C[C@]1(C2(C)C)Nc2c(C1=O)cccc2
Isomeric Smiles
O=C1[C@@]23NC(=O)[C@@]4(C[C@H]3C([C@]3(C2)C(=O)c2ccccc2N3)(C)C)N1CCC4
Calculated Properties
JChem
Acid pKa
10.788219
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5662884
LogD (pH = 7.4)
1.5661381
Log P
1.5662961
Molar Refractivity
99.3173
Polarizability
37.944893
Polar Surface Area
78.51
Rotatable Bonds
0
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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