Geometry & MOs

Info

ID:	445340
PubChem CID:	135266270
Reduced:	ClN5C28H30 (1)
Stoich.:	AB5C28D30 (1)
Weight, g/mol:	537.320271
ΔH_f, kcal/mol:	84.57
Dipole, Da:	2.13
IP(EA), eV:	-7.84(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S,3S)-3-[(1S)-4-[1-[(8-methyl-8,8a-dihydroisoquinolin-6-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]cyclobut-2-en-1-yl]butan-2-yl] 1-methylcyclopropane-1-carboxylate

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

CC1=C(C(=C(N1C)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)N)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

CC1=C(C(=C(N1C)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)N)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):