UCSF

ZINC08729894

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 25th, 2007 14 No

Popular Name: methyl 3-fluoro-4-nitrobenzenecarboxylate methyl 3-fluoro-4-nitrobenzeneca…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 185629-31-6 , 403-21-4 , [185629-31-6]

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) 2.16 3.5 -8.91 0 5 0 72 199.137 3 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 59 - 61 KeyOrganics
MP 59-61° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95+% Matrix Scientific
Purity 98% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

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

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