Geometry & MOs

Info

ID:	315287
PubChem CID:	126625419
Reduced:	ClO3N4C24H25 (1)
Stoich.:	AB3C4D24E25 (1)
Weight, g/mol:	789.341892
ΔH_f, kcal/mol:	-49.45
Dipole, Da:	2.34
IP(EA), eV:	-8.96(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(1S,4R,6R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-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

CC(CCC(C)C1=NC2=C(C=CC(=C2)OC)N=C1Cl)C3=NC4=C(C=C(C=C4)OC)NC3=O

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

CC(CCC(C)C1=NC2=C(C=CC(=C2)OC)N=C1Cl)C3=NC4=C(C=C(C=C4)OC)NC3=O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):