Molecule

ID:77333

General Information
Structure
Molecular Formula
C₂₄H₄₀N₂O₅
Molecular Mass
436.5848
Exact Mass
436.29372239
Charge
0
InChI
InChI=1S/C12H17NO5.C12H23N/c1-12(2,3)18-11(16)13-9(10(14)15)7-8-5-4-6-17-8;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15);11-13H,1-10H2/t9-;/m1./s1
InChIKey
QYEOQPFAYJEDFE-SBSPUUFOSA-N
Canonic Smiles
C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1ccco1
Isomeric Smiles
N([C@@H](C(=O)O)Cc1ccco1)C(=O)OC(C)(C)C.N(C1CCCCC1)C1CCCCC1
Calculated Properties
JChem
Acid pKa
4.029933
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.07950784
LogD (pH = 7.4)
-1.7403927
Log P
1.4012576
Molar Refractivity
62.4906
Polarizability
24.4587
Polar Surface Area
88.77
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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