UCSF

ZINC00092914

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 14 Yes

Popular Name: 2-[(carboxymethyl)thio]benzoic acid 2-[(carboxymethyl)thio]benzoic acid

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CAS Numbers: 135-13-7 , [135-13-7]

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 6.74 -112.43 0 4 -2 80 210.21 4 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 215-220? Alfa-Aesar
Melting_Point 215-220° Alfa-Aesar
melting_point 223 - 225 KeyOrganics
Purity 97% Fluorochem
Warnings IRRITANT Matrix Scientific

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

No pre-computed analogs available. Try a structural similarity search.