Molecule

ID:66020

General Information
Structure
MolImage
Molecular Formula
C₂₁H₄₀N₂O₅
Molecular Mass
400.5527
Exact Mass
400.29372239
Charge
0
InChI
InChI=1S/C12H23N.C9H17NO5/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-9(2,3)15-8(13)10-6(5-14-4)7(11)12/h11-13H,1-10H2;6H,5H2,1-4H3,(H,10,13)(H,11,12)/t;6-/m.0/s1
InChIKey
IHZHDSHEYMELJP-ZCMDIHMWSA-N
Canonic Smiles
C1CCC(CC1)NC1CCCCC1.COC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)([C@H](COC)NC(=O)OC(C)(C)C)O.C1CCCC(C1)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
3.8635294
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1312631
LogD (pH = 7.4)
-2.7224488
Log P
0.5096026
Molar Refractivity
51.6652
Polarizability
20.570642
Polar Surface Area
84.86
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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