UCSF

ZINC07997568

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 27th, 2006 17 No

Popular Name: Nitrofurantoin Nitrofurantoin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 17140-81-7 , 67-20-9 , [67-20-9]

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) -0.05 0.77 -21.57 1 9 0 121 238.159 3 ↓
Mid Mid (pH 6-8) 0.14 -1.66 -64.5 0 9 -1 127 237.151 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.15e-01 g/l DrugBank-approved
Melting_Point ca 265? dec. Alfa-Aesar
Melting_Point ca 265° dec. Alfa-Aesar
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : N-1010; NCC_SUPPLIER_SAMPLE_COMMENTS : YELLOW CRYSTALS NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: N-1010; SUPPLIER_COMMENTS: YELLOW CRYSTALS NIH Clinical Collection via PubChem

Activity (Go SEA)

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