Molecule

ID:1401

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₃N₂O+
Molecular Mass
353.52092
Exact Mass
353.25928869
Charge
1
InChI
InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1
InChIKey
JTPUMZTWMWIVPA-UHFFFAOYSA-O
Canonic Smiles
CC([N+](C(C)C)(CCC(c1ccccc1)(c1ccccc1)C(=O)N)C)C
Isomeric Smiles
O=C(N)C(CC[N+](C(C)C)(C(C)C)C)(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
16.314844
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.13792199
LogD (pH = 7.4)
0.13792323
Log P
0.13792197
Molar Refractivity
120.7427
Polarizability
42.898727
Polar Surface Area
43.09
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.27
LOG S
-6.96
Solubility (Water)
4.24e-05 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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