Geometry & MOs

Info

ID:	188890
PubChem CID:	77779729
Reduced:	SN3O5C40H69 (1)
Stoich.:	AB3C5D40E69 (1)
Weight, g/mol:	510.176401
ΔH_f, kcal/mol:	-302.28
Dipole, Da:	3.84
IP(EA), eV:	-8.65(0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(6-amino-2-carbamoyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic 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

CCCCC(C(=O)NC(CC1CCCCC1)CC(C(CSC(C)C)C(C)C)O)NC(CC2=CC=CC=C2)C(=O)N3CCC(CC3)OCOC

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

CCCCC(C(=O)NC(CC1CCCCC1)CC(C(CSC(C)C)C(C)C)O)NC(CC2=CC=CC=C2)C(=O)N3CCC(CC3)OCOC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):