Molecule

ID:127719

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₇NO₄
Molecular Mass
451.59768
Exact Mass
451.27225867
Charge
0
InChI
InChI=1S/C28H37NO4/c1-5-25(2,30)20-15-26-10-11-28(20,32-4)24-27(26)12-13-29(16-17-6-7-17)21(26)14-18-8-9-19(31-3)23(33-24)22(18)27/h8-11,17,20-21,24,30H,5-7,12-16H2,1-4H3
InChIKey
QRKTXOUBZSDKCE-UHFFFAOYSA-N
Canonic Smiles
CCC(C1CC23C=CC1(OC)C1C43CCN(C2Cc2c4c(O1)c(OC)cc2)CC1CC1)(O)C
Isomeric Smiles
OC(C)(CC)C1CC23C=CC1(OC)C1Oc4c5c(ccc4OC)CC2N(CCC315)CC1CC1
Calculated Properties
JChem
Acid pKa
14.691802
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.19549878
LogD (pH = 7.4)
0.94020057
Log P
3.2289855
Molar Refractivity
128.3375
Polarizability
50.260323
Polar Surface Area
51.16
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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