chempirical

Garcinia cambogia, ext.

C16H21BrClNO4CAS 90045-23-1406.70 g/mol

Open in Covalent MOL file
OHNClBrOOHO
AlcoholAmideAryl halideEster

Properties

Molecular formula
C16H21BrClNO4
Molar mass
406.70 g/mol
Exact mass
405.0342 Da
logP
2.71Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
7

Hazards

Not classified as hazardous under GHS by 56 ECHA notifiers. Aggregated from 56 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
90045-23-1
SMILES
CC(C)CC(C(=O)NC(CC1=C(C=CC(=C1)Cl)Br)C(=O)OC)O
InChIKey
WFEQXBNVCNZSSW-UHFFFAOYSA-N
InChI
InChI=1S/C16H21BrClNO4/c1-9(2)6-14(20)15(21)19-13(16(22)23-3)8-10-7-11(18)4-5-12(10)17/h4-5,7,9,13-14,20H,6,8H2,1-3H3,(H,19,21)

Weigh it out

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

Work with Garcinia cambogia, ext.

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

Boc-hph-leu-phe-ome868539-96-238 % similar Methyl 2-bromo-5-chlorobenzoate27007-53-037 % similar 2-(2-Bromo-5-chlorophenyl)acetic acid81682-38-437 % similar Methyl 2-bromo-4-chlorobenzoate57381-62-135 % similar Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate57060-86-334 % similar DL-(p-Chlorophenyl)alanine methyl ester hydrochloride14173-40-134 % similar 4-Chloro-D-phenylalanine methyl ester hydrochloride33965-47-834 % similar Methyl (αS)-α-hydroxybenzenepropanoate13673-95-533 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook