Molecule

ID:4472

General Information
Structure
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Molecular Formula
C₂₄H₃₁NO₄
Molecular Mass
397.50724
Exact Mass
397.22530848
Charge
0
InChI
InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,13-16,25H,5-8,11-12H2,1-4H3/b20-13-
InChIKey
OMFNSKIUKYOYRG-MOSHPQCFSA-N
Canonic Smiles
CCOc1cc(ccc1OCC)/C=C/1\NCCc2c1cc(OCC)c(c2)OCC
Isomeric Smiles
O(c1cc2CCN/C(=C\c3cc(OCC)c(OCC)cc3)/c2cc1OCC)CC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.3096476
LogD (pH = 7.4)
3.892906
Log P
4.191375
Molar Refractivity
117.994
Polarizability
44.95594
Polar Surface Area
48.95
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.35
LOG S
-5.3
Solubility (Water)
2.00e-03 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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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