Molecule

ID:3554

General Information
Structure
Molecular Formula
C₂₂H₃₃NO
Molecular Mass
327.50352
Exact Mass
327.25621468
Charge
0
InChI
InChI=1S/C22H33NO/c1-7-23-21(24)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3,(H,23,24)/b11-8+,14-13+,17-10+,18-16+
InChIKey
WKYDOCGICAMTKE-NBIQJRODSA-N
Canonic Smiles
CCNC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
Isomeric Smiles
CCNC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
Calculated Properties
JChem
Acid pKa
16.314707
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.7878
LogD (pH = 7.4)
4.7879076
Log P
4.787909
Molar Refractivity
109.2583
Polarizability
40.593502
Polar Surface Area
29.1
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
6.05
LOG S
-4.99
Solubility (Water)
3.32e-03 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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