Geometry & MOs

Info

ID:	442787
PubChem CID:	135256200
Reduced:	ClO4N9H28C30 (1)
Stoich.:	AB4C9D28E30 (1)
Weight, g/mol:	681.182663
ΔH_f, kcal/mol:	30.1
Dipole, Da:	4.78
IP(EA), eV:	-8.62(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-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=CC(=C3C(=C2)OCCO3)C4=C(C=NN4C)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=NN4C)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):