Geometry & MOs

Info

ID:	322035
PubChem CID:	126668347
Reduced:	ClON2F3C29H32 (1)
Stoich.:	ABC2D3E29F32 (1)
Weight, g/mol:	859.460562
ΔH_f, kcal/mol:	-151.16
Dipole, Da:	2.24
IP(EA), eV:	-8.99(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[(4-amino-2-butoxy-6,7-dioxo-5H-pteridin-8-yl)methyl]-2-(pyrrolidin-1-ylmethyl)anilino]-N-methyl-6-oxo-N-propyl-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridine-2-carboxamide

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

C1CNC[C@H]1OCCCN(CC2=C(C(=CC=C2)C(F)(F)F)Cl)CC(C3=CC=CC=C3)C4=CC=CC=C4

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

C1CNC[C@H]1OCCCN(CC2=C(C(=CC=C2)C(F)(F)F)Cl)CC(C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):