Molecule

ID:42987

General Information
Structure
Molecular Formula
C₃₅H₅₈N₂O
Molecular Mass
522.84782
Exact Mass
522.45491449
Charge
0
InChI
InChI=1S/C35H58N2O/c1-24-25(18-27(32(2,3)4)20-29(24)34(8,9)10)22-36(14)16-17-37(15)23-26-19-28(33(5,6)7)21-30(31(26)38)35(11,12)13/h18-21,38H,16-17,22-23H2,1-15H3
InChIKey
RCASTSOEBPOFOS-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1cc(cc(c1C)C(C)(C)C)C(C)(C)C)CCN(Cc1cc(cc(c1O)C(C)(C)C)C(C)(C)C)C
Isomeric Smiles
c1(c(c(cc(c1)C(C)(C)C)C(C)(C)C)O)CN(CCN(Cc1c(c(cc(c1)C(C)(C)C)C(C)(C)C)C)C)C
Calculated Properties
JChem
Acid pKa
9.9375
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
6.441369
LogD (pH = 7.4)
8.062346
Log P
9.368273
Molar Refractivity
168.9181
Polarizability
65.66497
Polar Surface Area
26.71
Rotatable Bonds
11
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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