Geometry & MOs

Info

ID:	415929
PubChem CID:	135088931
Reduced:	O6N9C34H43 (1)
Stoich.:	A6B9C34D43 (1)
Weight, g/mol:	373.075072
ΔH_f, kcal/mol:	-178.28
Dipole, Da:	9.58
IP(EA), eV:	-9.3(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-1-(3-chlorophenyl)sulfonyl-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@@H]1C(=O)N[C@H](C(=O)N(CC(=O)NCCC[C@@H](C(=O)N[C@@H](C(=O)N1)C(C)C)NC(=O)C2=CN(N=N2)C3=CC=CC=C3)C)CC4=CC=CC=C4

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@@H]1C(=O)N[C@H](C(=O)N(CC(=O)NCCC[C@@H](C(=O)N[C@@H](C(=O)N1)C(C)C)NC(=O)C2=CN(N=N2)C3=CC=CC=C3)C)CC4=CC=CC=C4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):