Geometry & MOs

Info

ID:	143611
PubChem CID:	53235009
Reduced:	S2N5O7C29H33 (1)
Stoich.:	A2B5C7D29E33 (1)
Weight, g/mol:	627.182141
ΔH_f, kcal/mol:	-178.27
Dipole, Da:	12.61
IP(EA), eV:	-9.17(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

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

CC(C)C[C@@H](C(=O)NC1=CC=C(C=C1)C(=O)NS(=O)(=O)C2=CC(=C(C=C2)NCCSC3=CC=CC=C3)[N+](=O)[O-])NC(=O)C

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

CC(C)C[C@@H](C(=O)NC1=CC=C(C=C1)C(=O)NS(=O)(=O)C2=CC(=C(C=C2)NCCSC3=CC=CC=C3)[N+](=O)[O-])NC(=O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):