UCSF

ZINC38545439

Substance Information

In ZINC since Heavy atoms Benign functionality
January 26th, 2010 14 Yes

CAS Number: 65709-27-5

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) 0.98 3.29 -116.29 4 3 2 42 194.278 2
Hi High (pH 8-9.5) 0.98 0.92 -4 2 3 0 33 192.262 2
Hi High (pH 8-9.5) 0.98 1.94 -35.19 3 3 1 38 193.27 2
Hi High (pH 8-9.5) 0.98 2.28 -35.74 3 3 1 38 193.27 2

Vendor Notes

Note Type Comments Provided By
Melting_Point 77-83? Alfa-Aesar
Melting_Point 77-83° Alfa-Aesar
Purity 95% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

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