Molecule

ID:5556

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₉N₃O₅
Molecular Mass
379.45066
Exact Mass
379.21072104
Charge
0
InChI
InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1
InChIKey
QYZPDCGWIJYZMN-ZBFHGGJFSA-N
Canonic Smiles
CNC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)[C@@H](CC(=O)NO)CC(C)C
Isomeric Smiles
C(=O)(C[C@H](C(=O)N[C@H](C(=O)NC)Cc1ccc(cc1)OC)CC(C)C)NO
Calculated Properties
JChem
Acid pKa
8.899341
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
0.8892324
LogD (pH = 7.4)
0.87592846
Log P
0.88940495
Molar Refractivity
100.5474
Polarizability
39.23954
Polar Surface Area
116.76
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.94
LOG S
-3.72
Solubility (Water)
7.17e-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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