Geometry & MOs

Info

ID:	442785
PubChem CID:	135256197
Reduced:	ClFO4N8H26C31 (1)
Stoich.:	ABC4D8E26F31 (1)
Weight, g/mol:	614.190527
ΔH_f, kcal/mol:	-31.05
Dipole, Da:	7.98
IP(EA), eV:	-9.32(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(9R,13S)-13-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-17,20-dioxa-3,4,7,15-tetrazatetracyclo[12.7.1.02,6.016,21]docosa-1(22),2(6),4,14,16(21)-pentaen-8-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=NC3=C(C(=C2)C4=C(C=CC(=C4)F)NC1=O)OCCO3)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=NC3=C(C(=C2)C4=C(C=CC(=C4)F)NC1=O)OCCO3)N5C=NC(=CC5=O)C6=C(C=CC(=C6)Cl)N7C=NN=N7

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):