Geometry & MOs

Info

ID:	442784
PubChem CID:	135256195
Reduced:	ClFO4N7H27C32 (1)
Stoich.:	ABC4D7E27F32 (1)
Weight, g/mol:	628.174957
ΔH_f, kcal/mol:	-37.79
Dipole, Da:	4.98
IP(EA), eV:	-9.14(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(10R,14S)-14-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-18,21-dioxa-8,16-diazatetracyclo[13.7.1.02,7.017,22]tricosa-1(23),2(7),3,5,15,17(22)-hexaen-9-one

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

C[C@@H]1CCC[C@@H](C2=CC(=C3C(=C2)OCCO3)C4=C(C=CC(=C4)F)NC1=O)N5C=NC(=CC5=O)C6=C(C=CC(=C6)Cl)N7C=NN=N7

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

C[C@@H]1CCC[C@@H](C2=CC(=C3C(=C2)OCCO3)C4=C(C=CC(=C4)F)NC1=O)N5C=NC(=CC5=O)C6=C(C=CC(=C6)Cl)N7C=NN=N7

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):