UCSF

ZINC33979259

Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2009 24 No

CAS Number: 523-98-8

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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) -2.39 -7.96 -196.99 3 13 -3 209 361.183 4
Mid Mid (pH 6-8) -2.39 -9.12 -95.78 4 13 -2 206 362.191 4
Lo Low (pH 4.5-6) -2.84 -7.08 -54.98 5 13 -1 203 363.199 4

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0669126A1; EP0669126B1; EP0815847B1; EP0934325A1; US5605694; US5888777; US5891452; WO1996024683A1; WO1998015563A1 IBM Patent Data

Activity (Go SEA)

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