Geometry & MOs

Info

ID:	423459
PubChem CID:	135119535
Reduced:	O3N5C23H25 (1)
Stoich.:	A3B5C23D25 (1)
Weight, g/mol:	367.145344
ΔH_f, kcal/mol:	-42.76
Dipole, Da:	6.4
IP(EA), eV:	-9.03(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-3-(cyclopropylmethyl)-1-(2,5-dimethylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

C1COCCN1C2=NC=C(C=N2)C(=O)N3C[C@H]([C@@H](C3)O)CC4=NC5=CC=CC=C5C=C4

DOS

IR

Vibrations