chempirical

Ar-A014418

C12H12N4O4SCAS 487021-52-3308.31 g/mol

Open in Covalent MOL file
OHNOHNNSN+OO−
EtherNitroUrea

Properties

Molecular formula
C12H12N4O4S
Molar mass
308.31 g/mol
Exact mass
308.0579 Da
logP
2.38Crippen estimate
Polar surface area
106.4 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
487021-52-3
SMILES
COC1=CC=C(C=C1)CNC(=O)NC2=NC=C(S2)[N+](=O)[O-]
InChIKey
YAEMHJKFIIIULI-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)

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Work with Ar-A014418

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

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

Elsewhere

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