Molecule

ID:103930

General Information
Structure
MolImage
Molecular Formula
C₃₆H₄₈N₄O₁₄
Molecular Mass
760.78472
Exact Mass
760.31670224
Charge
0
InChI
InChI=1S/2C12H18N2O.3C4H4O4/c2*15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13;3*5-3(6)1-2-4(7)8/h2*1-2,5-11H2;3*1-2H,(H,5,6)(H,7,8)
InChIKey
WLYYOFJEBGHKEC-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCN1CC#CCN1CCCC1.O=C1CCCN1CC#CCN1CCCC1.OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O
Isomeric Smiles
OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.O=C1CCCN1CC#CCN1CCCC1.O=C1CCCN1CC#CCN1CCCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-2.077303
LogD (pH = 7.4)
-0.30328524
Log P
0.54235274
Molar Refractivity
61.2781
Polarizability
23.010595
Polar Surface Area
23.55
Rotatable Bonds
14
Lipinski's Rule of Five
false
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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