Geometry & MOs

Info

ID:	54161
PubChem CID:	14730484
Reduced:	PN5O10C28H38 (1)
Stoich.:	AB5C10D28E38 (1)
Weight, g/mol:	642.226054
ΔH_f, kcal/mol:	-474.03
Dipole, Da:	4.88
IP(EA), eV:	-9.57(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

diethyl 2-[[4-[[4-oxo-2-(pyrimidin-2-ylsulfanylmethyl)-1H-quinazolin-6-yl]methyl-prop-2-ynylamino]benzoyl]amino]pentanedioate

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)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)OP(=O)(O)O)N

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)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)OP(=O)(O)O)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):