11,12-Didehydro-gamma-oxodibenz[b,f]azocine-5(6H)-butanoic acid

C19H15NO3CAS 1353016-70-2305.33 g/mol

Open in Covalent MOL file
NOOHO
AlkyneAmideCarboxylic acid

Properties

Molecular formula
C19H15NO3
Molar mass
305.33 g/mol
Exact mass
305.1052 Da
logP
2.80Crippen estimate
Polar surface area
57.6 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
1353016-70-2
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCC(=O)O
InChIKey
NDLOVDOICXITOK-UHFFFAOYSA-N
InChI
InChI=1S/C19H15NO3/c21-18(11-12-19(22)23)20-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)20/h1-8H,11-13H2,(H,22,23)

Weigh it out

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Names and synonyms

1 names
  • Dbco-acid

Work with 11,12-Didehydro-gamma-oxodibenz[b,f]azocine-5(6H)-butanoic 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

Dbco-C6-acid1425485-72-886 % similar Dbco-C6-nhs ester1384870-47-663 % similar Dbco-peg4-se1427004-19-051 % similar 2-Cyanobenzeneacetic acid18698-99-240 % similar 3-(2-Bromophenyl)propionic acid15115-58-938 % similar Melilotic acid495-78-338 % similar 1,2-Benzenediacetic acid7500-53-037 % similar 3-(2-Fluorophenyl)propionic acid1643-26-137 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(Acetyloxy)-N-phenyl-2-naphthalenecarboxamide1163-67-3

Elsewhere

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