Geometry & MOs

Info

ID:	417473
PubChem CID:	135095129
Reduced:	O5N7C31H45 (1)
Stoich.:	A5B7C31D45 (1)
Weight, g/mol:	734.293168
ΔH_f, kcal/mol:	-195.59
Dipole, Da:	5.76
IP(EA), eV:	-8.91(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,6S,9S,12R,18R)-18-benzyl-16-(5-fluoro-2-methylphenyl)sulfonyl-3,12-dimethyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

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@H]1CN(CC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC(C)C)C)C(=O)CN3C(=CC(=N3)C)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@H]1CN(CC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC(C)C)C)C(=O)CN3C(=CC(=N3)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):