Molecule

ID:62280

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₅N₃O₃
Molecular Mass
319.3987
Exact Mass
319.18959168
Charge
0
InChI
InChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-8-11-4-6-12(7-5-11)13-9-19-10-14(13)15(18)21/h4-7,13-14,19H,8-10H2,1-3H3,(H2,18,21)(H,20,22)/t13-,14+/m1/s1
InChIKey
PQMQHBXUGUFCHF-KGLIPLIRSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1ccc(cc1)[C@H]1CNC[C@@H]1C(=O)N
Isomeric Smiles
[C@@H]1(C(=O)N)[C@@H](c2ccc(CNC(=O)OC(C)(C)C)cc2)CNC1
Calculated Properties
JChem
Acid pKa
14.634922
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.3263664
LogD (pH = 7.4)
-1.775979
Log P
0.901271
Molar Refractivity
88.0555
Polarizability
34.493004
Polar Surface Area
93.45
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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