Geometry & MOs

Info

ID:	433036
PubChem CID:	135173173
Reduced:	ON6C29H32 (1)
Stoich.:	AB6C29D32 (1)
Weight, g/mol:	482.27941
ΔH_f, kcal/mol:	134.04
Dipole, Da:	6.38
IP(EA), eV:	-8.17(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-7-[2-(7-methyl-2-propyl-1,4-diazepan-1-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole

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

C[C@H]1CC[C@@H]2CNCC[C@H]1N2C3=NC=C(C=N3)C4=CC5=C(C=C4)N=C6N5[C@H](COC6)C7=CC=CC=C7

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

C[C@H]1CC[C@@H]2CNCC[C@H]1N2C3=NC=C(C=N3)C4=CC5=C(C=C4)N=C6N5[C@H](COC6)C7=CC=CC=C7

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):