Molecule

ID:128805

General Information
Structure
Molecular Formula
C₂₁H₂₅NO₄
Molecular Mass
355.4275
Exact Mass
355.17835829
Charge
0
InChI
InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3
InChIKey
AEQDJSLRWYMAQI-UHFFFAOYSA-N
Canonic Smiles
COc1cc2CCN3C(c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC
Isomeric Smiles
O(c1c2c(ccc1OC)CC1c3c(cc(OC)c(OC)c3)CCN1C2)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.8399758
LogD (pH = 7.4)
3.142365
Log P
3.1479747
Molar Refractivity
101.3555
Polarizability
39.105385
Polar Surface Area
40.16
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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