Geometry & MOs

Info

ID:	176612
PubChem CID:	76073854
Reduced:	NPO8C44H81 (1)
Stoich.:	ABC8D44E81 (1)
Weight, g/mol:	693.410149
ΔH_f, kcal/mol:	-433.07
Dipole, Da:	16.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.758005
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)-(2-morpholin-4-ylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoate

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

CCCCCCCCCCCCCCCC(=O)OC(C(CO)OP(=O)(O)OCC[N+](C)(C)C)C(=O)CCCC=CCC=CCC=CCC=CCCCCC

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

CCCCCCCCCCCCCCCC(=O)OC(C(CO)OP(=O)(O)OCC[N+](C)(C)C)C(=O)CCCC=CCC=CCC=CCC=CCCCCC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):