IMMH-010 Report issue

Small molecule Experimental

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Chemistry

Mol. Mass

621.57

ALogP

6.32

Rule of 5

No

Rule of 3

No
Details
  • SMILES: CC1=C(OCc2cccc(-c3ccccc3)c2Br)C=C(OCc2cccnc2)C(CN[C@@H](CO)C(=O)OC(C)C)C1
  • InChIKey: PIRPOEMFYJJNFA-ACEFPKFPSA-N
    InChI=1S/C33H37BrN2O5/c1-22(2)41-33(38)29(19-37)36-18-27-15-23(3)30(16-31(27)39-20-24-9-8-14-35-17-24)40-21-26-12-7-13-28(32(26)34)25-10-5-4-6-11-25/h4-14,16-17,22,27,29,36-37H,15,18-21H2,1-3H3/t27?,29-/m0/s1
  • Chirality: Racemic Mixture
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL5095184   ChEMBL
immh-010

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