Molecule

ID:44926

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₇BrN₂O₅
Molecular Mass
431.32138
Exact Mass
430.11033397
Charge
0
InChI
InChI=1S/C18H27BrN2O5/c1-18(2,3)26-17(22)21-7-6-12(10-21)11-25-15-14(16(23-4)24-5)8-13(19)9-20-15/h8-9,12,16H,6-7,10-11H2,1-5H3
InChIKey
RATUHWCDWMSBMV-UHFFFAOYSA-N
Canonic Smiles
COC(c1cc(Br)cnc1OCC1CCN(C1)C(=O)OC(C)(C)C)OC
Isomeric Smiles
c1(cnc(c(c1)C(OC)OC)OCC1CN(CC1)C(=O)OC(C)(C)C)Br
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.1003268
LogD (pH = 7.4)
3.1003315
Log P
3.1003315
Molar Refractivity
100.9185
Polarizability
39.514545
Polar Surface Area
70.12
Rotatable Bonds
8
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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