Geometry & MOs

Info

ID:	322414
PubChem CID:	126670071
Reduced:	O3N7C38H41 (1)
Stoich.:	A3B7C38D41 (1)
Weight, g/mol:	672.353637
ΔH_f, kcal/mol:	44.97
Dipole, Da:	4.81
IP(EA), eV:	-8.51(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl N-[(2S)-3-methyl-1-[(10S)-10-methyl-6-(N-methylanilino)-5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-9,12,14-triazatricyclo[9.2.1.02,7]tetradeca-1(13),2(7),3,5,11-pentaen-9-yl]-1-oxobutan-2-yl]carbamate

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=CC=CC=C1C2=C(C=CC(=C2)C3=CN=C(N3)[C@@H]4CCCN4C(=O)[C@H](C(C)C)NC(=O)OC)C#CC#CC5=CN=C(N5)C6CCCN6

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=CC=CC=C1C2=C(C=CC(=C2)C3=CN=C(N3)[C@@H]4CCCN4C(=O)[C@H](C(C)C)NC(=O)OC)C#CC#CC5=CN=C(N5)C6CCCN6

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):