UCSF

ZINC04092987

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 16 No

Popular Name: 1,1-Dioxo-4-[(pyridin-3-ylmethyl)-amino]-tetrahydrothiophen-3-ol 1,1-Dioxo-4-[(pyridin-3-ylmethyl…

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CAS Numbers: 453577-52-1 , 916901-07-0 , N/A

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) -1.14 -1.62 -59.38 3 5 1 84 243.308 3 ↓
Hi High (pH 8-9.5) -1.14 -1.06 -38.39 2 5 0 87 242.3 3 ↓
Mid Mid (pH 6-8) -1.14 -2.75 -14.84 2 5 0 79 242.3 3 ↓

Vendor Notes

Note Type Comments Provided By
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

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