Geometry & MOs

Info

ID:	444944
PubChem CID:	135264030
Reduced:	O3N4C29H30 (1)
Stoich.:	A3B4C29D30 (1)
Weight, g/mol:	522.263091
ΔH_f, kcal/mol:	-32.87
Dipole, Da:	10.94
IP(EA), eV:	-8.94(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[(1S,9R)-12-(2,5-dimethylbenzoyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

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

CCN1C2=C(C(=C(C=C2)C(CC(=O)O)C3=CC4=C(CCN(C4)C(=O)C5=CC=CC(=C5)C)C=C3)C)N=N1

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

CCN1C2=C(C(=C(C=C2)C(CC(=O)O)C3=CC4=C(CCN(C4)C(=O)C5=CC=CC(=C5)C)C=C3)C)N=N1

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):