Molecule

ID:5210

General Information
Structure
Molecular Formula
C₂₈H₃₁NO₄
Molecular Mass
445.55004
Exact Mass
445.22530848
Charge
0
InChI
InChI=1S/C28H31NO4/c1-19-25-18-23(31)10-13-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28+/m1/s1
InChIKey
XPVKGTWRXBSJKO-LHXLBICKSA-N
Canonic Smiles
Oc1ccc(cc1)[C@@H]1[C@@H](Oc2c([C@H]1C)cc(cc2)O)c1ccc(cc1)OCCN1CCCC1
Isomeric Smiles
[C@H]1([C@@H](Oc2ccc(O)cc2[C@H]1C)c1ccc(cc1)OCCN1CCCC1)c1ccc(O)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
3.95
LogD (pH = 5.5)
2.35
Log P
5.13
Rotatable Bonds
6
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
false
Acid pKa
8.87
Polar Surface Area
62.16
Polarizability
49.66
Molar Refractivity
129.81
LOG S
-4.81
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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