Molecule

ID:38557

General Information
Structure
MolImage
Molecular Formula
C₂₄H₄₄N₂O₄
Molecular Mass
424.61716
Exact Mass
424.3301079
Charge
0
InChI
InChI=1S/C12H21NO4.C12H23N/c1-12(2,3)17-11(16)13-9(10(14)15)8-6-4-5-7-8;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15);11-13H,1-10H2/t9-;/m1./s1
InChIKey
MCIPNICZJUEQHT-SBSPUUFOSA-N
Canonic Smiles
C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)N[C@H](C1CCCC1)C(=O)O
Isomeric Smiles
[C@@H](C1CCCC1)(C(=O)O)NC(=O)OC(C)(C)C.N(C1CCCCC1)C1CCCCC1
Calculated Properties
JChem
Acid pKa
4.110072
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.822159
LogD (pH = 7.4)
-0.86628777
Log P
2.2262926
Molar Refractivity
61.7657
Polarizability
24.582556
Polar Surface Area
75.63
Rotatable Bonds
7
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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