UCSF

ZINC19527262

Substance Information

In ZINC since Heavy atoms Benign functionality
November 3rd, 2008 16 Yes

CAS Number: 726162-94-3

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) 1.00 6.8 -121.45 3 3 2 34 221.348 5
Hi High (pH 8-9.5) 1.00 5 -42.49 2 3 1 33 220.34 5
Mid Mid (pH 6-8) 1.00 5.87 -32.88 2 3 1 29 220.34 5
Lo Low (pH 4.5-6) 1.00 6.31 -79.86 3 3 2 31 221.348 5

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

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