UCSF

ZINC04529568

Substance Information

In ZINC since Heavy atoms Benign functionality
December 7th, 2005 20 Yes

CAS Numbers: 70-00-8 , [70-00-8]

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) -0.99 -3.93 -10.79 3 7 0 105 296.201 3
Mid Mid (pH 6-8) -0.53 -6.59 -46.05 2 7 -1 108 295.193 3

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0129285A2; EP0129285B1; EP0129984A1; EP0252989A1; EP0335770B1; EP0378706A1; EP0378706B1; EP0454773A1; EP0493770A2; EP0493770B1; EP0522084B1; EP0523189B1; EP0544824A1; EP0544824B1; EP0588317A1; EP0763529A1; EP0806956A1; EP0807118A2; US4210638; US4315001 IBM Patent Data

Activity (Go SEA)

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