Geometry & MOs

Info

ID:	418361
PubChem CID:	135104323
Reduced:	N5O5C34H45 (1)
Stoich.:	A5B5C34D45 (1)
Weight, g/mol:	358.111791
ΔH_f, kcal/mol:	-179.12
Dipole, Da:	6.34
IP(EA), eV:	-9.57(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4aS,8aS)-7-(4-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

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)NCCCCN(CC2=CC=C(C=C2)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=CC=C3)C(=O)C4CC4

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)NCCCCN(CC2=CC=C(C=C2)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=CC=C3)C(=O)C4CC4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):