Geometry & MOs

Info

ID:	446514
PubChem CID:	135275582
Reduced:	O3N4C36H44 (1)
Stoich.:	A3B4C36D44 (1)
Weight, g/mol:	526.294391
ΔH_f, kcal/mol:	-78.8
Dipole, Da:	5.28
IP(EA), eV:	-8.74(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[12-(3,4-dimethylbenzoyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-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

CCC1=C(C(=C(C(=C1)C)C)C(=O)N2CCC3=C(C2)C=C(C=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)CC)C)C(CC)C(=O)OC)C

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

CCC1=C(C(=C(C(=C1)C)C)C(=O)N2CCC3=C(C2)C=C(C=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)CC)C)C(CC)C(=O)OC)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):