Molecule

ID:4243

General Information
Structure
MolImage
Molecular Formula
C₃₃H₃₁NO₅
Molecular Mass
521.60294
Exact Mass
521.2202231
Charge
0
InChI
InChI=1S/C33H31NO5/c1-2-7-29-28-13-10-26(33(37)23-8-4-3-5-9-23)20-24(28)11-15-31(29)39-19-6-18-38-27-12-14-30-25(21-27)16-17-34(30)22-32(35)36/h3-5,8-17,20-21H,2,6-7,18-19,22H2,1H3,(H,35,36)
InChIKey
ZXWVCCFKIRBLDP-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(OCCCOc2ccc3c(c2)ccn3CC(=O)O)ccc2c1ccc(c2)C(=O)c1ccccc1
Isomeric Smiles
CCCc1c(OCCCOc2cc3c(cc2)n(CC(=O)O)cc3)ccc2c1ccc(c2)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.9562714
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
5.6198864
LogD (pH = 7.4)
3.9877818
Log P
7.171394
Molar Refractivity
151.2755
Polarizability
60.848103
Polar Surface Area
77.76
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.67
LOG S
-7.05
Solubility (Water)
4.69e-05 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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