Molecule

ID:55320

General Information
Structure
MolImage
Molecular Formula
C₃₂H₆₀N₆O₈
Molecular Mass
656.8542
Exact Mass
656.44726291
Charge
0
InChI
InChI=1S/2C15H29N3O2.C2H2O4/c2*1-15(2,3)20-14(19)18-9-7-17(8-10-18)12-13-5-4-6-16-11-13;3-1(4)2(5)6/h2*13,16H,4-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKey
RLBCEYIQRJTURE-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)CC1CCCNC1)OC(C)(C)C.O=C(N1CCN(CC1)CC1CCCNC1)OC(C)(C)C.OC(=O)C(=O)O
Isomeric Smiles
C(=O)(N1CCN(CC2CNCCC2)CC1)OC(C)(C)C.C(=O)(N1CCN(CC2CNCCC2)CC1)OC(C)(C)C.O=C(O)C(=O)O
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.0527182
LogD (pH = 7.4)
-1.7727385
Log P
1.0833498
Molar Refractivity
80.6142
Polarizability
31.853346
Polar Surface Area
44.81
Rotatable Bonds
9
Lipinski's Rule of Five
false
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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