Geometry & MOs

Info

ID:	447532
PubChem CID:	135283672
Reduced:	BrClSO2N6C14H18 (1)
Stoich.:	ABCD2E6F14G18 (1)
Weight, g/mol:	396.189651
ΔH_f, kcal/mol:	-14.6
Dipole, Da:	6.96
IP(EA), eV:	-9.08(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butanedioic acid;(3S,4R)-3-methoxy-4-(1-phenylethylamino)piperidine-1-carboxylic acid

Drug info:

PubChemData

Smile

CCC1=C(N=C(N1)C(=O)N[C@@H]2CCN(C[C@@H]2OC)C3=NN=C(S3)Br)Cl

DOS

IR

Vibrations