In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
October 6th, 2009 | 13 | No |
Popular Name: 3-Methyl-5-nitrobenzoic acid 3-Methyl-5-nitrobenzoic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 113882-33-0 , [113882-33-0]
3-Nitro-5-(Trifluoromethyl)Benzoic Acid [328-80-3]; (3-(Trifluoromethyl)-5-nitrobenzoic Acid)
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) | 2.18 | 6.43 | -44.89 | 0 | 5 | -1 | 86 | 180.139 | 2 | ↓ |
Hi High (pH 8-9.5) | 1.13 | 5.31 | -50.77 | 3 | 8 | -1 | 119 | 397.436 | 4 | ↓ |
Note Type | Comments | Provided By |
---|---|---|
MP | 169 - 171 | Enamine Building Blocks |
MP | 169...171 | Enamine Building Blocks |
purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
Purity | 95% | Fluorochem |
Purity | 95+% | Matrix Scientific |
Warnings | IRRITANT | Matrix Scientific |
No pre-computed analogs available. Try a structural similarity search.