chempirical

Mirogabalin

C12H19NO2CAS 1138245-13-2209.29 g/mol

Open in Covalent MOL file
OOHNH2
AlkeneCarboxylic acidPrimary amine

Properties

Molecular formula
C12H19NO2
Molar mass
209.29 g/mol
Exact mass
209.1416 Da
logP
1.78Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4
Stereocentres
S, R, Sin SMILES atom order

Identifiers

CAS number
1138245-13-2
SMILES
CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)CN
InChIKey
FTBQORVNHOIASH-CKYFFXLPSA-N
InChI
InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1

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

Work with Mirogabalin

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

DS 5565 besylate1138245-21-271 % similar Gabapentin60142-96-333 % similar Propionic acid79-09-432 % similar

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

Same formula

3,4-Diethoxybenzeneethanamine61381-04-2 Octyl cyanoacrylate6701-17-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook