chempirical

Aristolochic acid

C17H11NO7CAS 313-67-7341.28 g/mol

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AcetalCarboxylic acidEtherNitro

Properties

Molecular formula
C17H11NO7
Molar mass
341.28 g/mol
Exact mass
341.0536 Da
Melting point
278 °C (decomposes)
logP
3.34Crippen estimate
Polar surface area
108.1 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
3

Identifiers

CAS number
313-67-7
SMILES
COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
InChIKey
BBFQZRXNYIEMAW-UHFFFAOYSA-N
InChI
InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-
  • 8-Methoxy-6-nitrophenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid
  • Aristolochic acid I
  • Tardolyt
  • TR 1736
  • Aristolochic acid A
  • Aristolochic acid 1
  • NSC 11926
  • NSC 50413
  • Aristolochia A
  • 8-Methoxy-3,4-methylenedioxy-10-nitrophenanthrene-1-carboxylic acid

Work with Aristolochic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Aristolochic acid ii475-80-972 % similar Aristolactam13395-02-356 % similar 4,5-Dimethoxy-2-nitrobenzoic acid4998-07-652 % similar 3-Methoxy-2-nitrobenzoic acid4920-80-351 % similar 5-Methoxy-2-nitrobenzoic acid1882-69-545 % similar 2-Methoxy-4-nitrobenzoic acid2597-56-045 % similar 4-Methoxy-2-nitrobenzoic acid33844-21-245 % similar 3-Methoxy-4-nitrobenzoic acid5081-36-745 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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