Geometry & MOs

Info

ID:	429821
PubChem CID:	135169874
Reduced:	OPSF2N8H23C24 (1)
Stoich.:	ABCD2E8F23G24 (1)
Weight, g/mol:	511.088368
ΔH_f, kcal/mol:	66.24
Dipole, Da:	4.67
IP(EA), eV:	-8.58(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E)-2-(aminomethylidene)-N-[5-chloro-6-(triazol-2-yl)pyridin-3-yl]-3-(2-cyanoquinolin-5-yl)imino-4,4,4-trifluorobutanamide

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=NC(=C(C=C1NC(=O)/C(=C/N)/C(=N/C(=C/2\C=CS\C2=C(\C)/C#N)/C=C)C(C)(F)F)P)N3N=CC=N3

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=NC(=C(C=C1NC(=O)/C(=C/N)/C(=N/C(=C/2\C=CS\C2=C(\C)/C#N)/C=C)C(C)(F)F)P)N3N=CC=N3

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):