Molecule

ID:102303

General Information
Structure
MolImage
Molecular Formula
C₂₂H₄₁N₃O₅
Molecular Mass
427.57804
Exact Mass
427.30462143
Charge
0
InChI
InChI=1S/C12H23N.C10H18N2O5/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-10(2,3)17-9(16)12-6(8(14)15)4-5-7(11)13/h11-13H,1-10H2;6H,4-5H2,1-3H3,(H2,11,13)(H,12,16)(H,14,15)/t;6-/m.0/s1
InChIKey
BTCJXYHJIWSLET-ZCMDIHMWSA-N
Canonic Smiles
C1CCC(CC1)NC1CCCCC1.NC(=O)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
CC(C)(C)OC(=O)N[C@@H](CCC(=O)N)C(=O)O.C1CCC(CC1)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
3.864047
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.8870788
LogD (pH = 7.4)
-3.4785044
Log P
-0.24670725
Molar Refractivity
57.9829
Polarizability
22.953348
Polar Surface Area
118.72
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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