Molecule

ID:3513

General Information
Structure
MolImage
Molecular Formula
C₂₉H₅₁N
Molecular Mass
413.72194
Exact Mass
413.40215064
Charge
0
InChI
InChI=1S/C29H51N/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-29(6)23-14-24-30(7)8/h15-17,21-22H,9-14,18-20,23-24H2,1-8H3/b26-16+,27-17+,28-21+,29-22+
InChIKey
OBYAAZRQFIVRJS-GUUMBNHASA-N
Canonic Smiles
CN(CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C
Isomeric Smiles
CN(C)CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.478929
LogD (pH = 7.4)
6.503624
Log P
8.923503
Molar Refractivity
143.6727
Polarizability
54.67895
Polar Surface Area
3.24
Rotatable Bonds
16
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
8.0
LOG S
-5.67
Solubility (Water)
8.91e-04 g/l
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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