UCSF

ZINC19686633

Substance Information

In ZINC since Heavy atoms Benign functionality
November 6th, 2008 12 Yes

CAS Number: 1361113-62-3

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.84 2.6 -36.6 2 3 1 42 164.232 1
Hi High (pH 8-9.5) 0.84 1.22 -4.62 1 3 0 38 163.224 1

Vendor Notes

Note Type Comments Provided By
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.