Molecule

ID:104813

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₅N₃O₄
Molecular Mass
335.3981
Exact Mass
335.1845063
Charge
0
InChI
InChI=1S/C17H25N3O4/c1-11(2)8-13(19-15(21)10-18)16(22)20-14(17(23)24)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKey
TVUWMSBGMVAHSJ-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)CC(C)C
Isomeric Smiles
CC(C)CC(NC(=O)CN)C(=O)NC(Cc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8123844
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-1.5744652
LogD (pH = 7.4)
-1.691886
Log P
-1.5734999
Molar Refractivity
88.8908
Polarizability
35.068924
Polar Surface Area
121.52
Rotatable Bonds
9
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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