Molecule

ID:3147

General Information
Structure
Molecular Formula
C₂₅H₃₃NO₃
Molecular Mass
395.53442
Exact Mass
395.24604392
Charge
0
InChI
InChI=1S/C25H33NO3/c27-24(16-10-2-1-5-11-21-12-6-3-7-13-21)26-23(19-20-25(28)29)18-17-22-14-8-4-9-15-22/h3-4,6-9,12-15,23H,1-2,5,10-11,16-20H2,(H,26,27)(H,28,29)/t23-/m0/s1
InChIKey
SMNHQYPORNSAQH-QHCPKHFHSA-N
Canonic Smiles
O=C(N[C@@H](CCc1ccccc1)CCC(=O)O)CCCCCCc1ccccc1
Isomeric Smiles
OC(=O)CC[C@H](CCc1ccccc1)NC(=O)CCCCCCc1ccccc1
Calculated Properties
JChem
Acid pKa
4.5952616
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.816987
LogD (pH = 7.4)
3.0412455
Log P
5.771698
Molar Refractivity
116.2673
Polarizability
45.513317
Polar Surface Area
66.4
Rotatable Bonds
14
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.17
LOG S
-6.29
Solubility (Water)
2.01e-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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