Geometry & MOs

Info

ID:	335037
PubChem CID:	127253843
Reduced:	N5O6C31H39 (1)
Stoich.:	A5B6C31D39 (1)
Weight, g/mol:	538.125527
ΔH_f, kcal/mol:	-114.6
Dipole, Da:	3.81
IP(EA), eV:	-8.31(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6R,7S)-7'-chloro-9-(4-hydroxy-3-methoxyphenyl)-4',6'-dimethoxy-6-methylspiro[1,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-7,2'-1-benzofuran]-3',8-dione

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[C@@H](C)[C@@H](C(=O)NC1=NNC(=C1)C)NC2=CC=C3C(=CC2=O)[C@H](CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C

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[C@@H](C)[C@@H](C(=O)NC1=NNC(=C1)C)NC2=CC=C3C(=CC2=O)[C@H](CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):