Molecule

ID:129604

General Information
Structure
MolImage
Molecular Formula
C₃₉H₅₁N₅O₆
Molecular Mass
685.85214
Exact Mass
685.38393438
Charge
0
InChI
InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)
InChIKey
LWULHXVBLMWCHO-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1c1cc(nn1c1ccc(cc1C(C)C)C(=O)N(CCCN(C)C)C)C(=O)NC1(C(=O)O)C2CC3CC1CC(C2)C3)OC
Isomeric Smiles
O=C(O)C1(NC(=O)c2nn(c3c(cc(C(=O)N(CCCN(C)C)C)cc3)C(C)C)c(c2)c2c(OC)cccc2OC)C2CC3CC1CC(C2)C3
Calculated Properties
JChem
Acid pKa
2.9546235
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
2.5428145
LogD (pH = 7.4)
2.5392945
Log P
2.5433898
Molar Refractivity
193.4846
Polarizability
75.66853
Polar Surface Area
126.23
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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