Molecule

ID:39515

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₄N₂O₄
Molecular Mass
460.64926
Exact Mass
460.3301079
Charge
0
InChI
InChI=1S/C15H21NO4.C12H23N/c1-15(2,3)20-14(19)16(4)12(13(17)18)10-11-8-6-5-7-9-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-9,12H,10H2,1-4H3,(H,17,18);11-13H,1-10H2/t12-;/m1./s1
InChIKey
MFORGORUOHHLHW-UTONKHPSSA-N
Canonic Smiles
C1CCC(CC1)NC1CCCCC1.CN([C@@H](C(=O)O)Cc1ccccc1)C(=O)OC(C)(C)C
Isomeric Smiles
c1(ccccc1)C[C@@H](N(C)C(=O)OC(C)(C)C)C(=O)O.C1(CCCCC1)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
4.108786
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3880283
LogD (pH = 7.4)
-0.3000068
Log P
2.7933886
Molar Refractivity
74.886
Polarizability
29.33347
Polar Surface Area
66.84
Rotatable Bonds
8
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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