Geometry & MOs

Info

ID:	425965
PubChem CID:	135133780
Reduced:	OCl2N6C32H34 (1)
Stoich.:	AB2C6D32E34 (1)
Weight, g/mol:	630.264065
ΔH_f, kcal/mol:	46.07
Dipole, Da:	9.46
IP(EA), eV:	-8.31(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-(3-chlorophenyl)propyl]-7-[2-[2-chloro-4-(1-propan-2-ylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

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](C1=CC(=CC=C1)Cl)N2CCN3C=C(C=C3C2=O)C4=NC(=NC=C4C)NC5=C(C=C(C=C5)C6CCNCC6)Cl

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](C1=CC(=CC=C1)Cl)N2CCN3C=C(C=C3C2=O)C4=NC(=NC=C4C)NC5=C(C=C(C=C5)C6CCNCC6)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):