Molecule

ID:5385

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₄N₂O₃
Molecular Mass
304.38406
Exact Mass
304.17869264
Charge
0
InChI
InChI=1S/C17H24N2O3/c1-12(2)9-16(18-13(3)21)17(22)19-15(11-20)10-14-7-5-4-6-8-14/h4-8,11-12,15-16H,9-10H2,1-3H3,(H,18,21)(H,19,22)/t15-,16-/m0/s1
InChIKey
QRDDFQYJOFVDNR-HOTGVXAUSA-N
Canonic Smiles
O=C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C)CC(C)C
Isomeric Smiles
C(=O)(C)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C=O
Calculated Properties
JChem
Acid pKa
12.684063
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4554365
LogD (pH = 7.4)
1.4554346
Log P
1.4554366
Molar Refractivity
84.6057
Polarizability
33.077534
Polar Surface Area
75.27
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.47
LOG S
-3.86
Solubility (Water)
4.17e-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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