Geometry & MOs

Info

ID:	449974
PubChem CID:	135302897
Reduced:	N2O2C29H38 (1)
Stoich.:	A2B2C29D38 (1)
Weight, g/mol:	461.304228
ΔH_f, kcal/mol:	-45.77
Dipole, Da:	5.86
IP(EA), eV:	-8.46(0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(9S)-N-[(1R,2S)-1-(4,5-dimethylpyridin-2-yl)-1-hydroxypropan-2-yl]-6-[(1Z)-1-(2-methyl-1H-pyrrol-3-yl)buta-1,3-dienyl]spiro[2.6]nonane-9-carboxamide

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

CC1=CC=C(C=C1)[C@@H]([C@H](C)NC(=O)[C@H]2CCC(CCC23CC3)/C(=C/C=C)/C4=C(NC=C4)C)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

CC1=CC=C(C=C1)[C@@H]([C@H](C)NC(=O)[C@H]2CCC(CCC23CC3)/C(=C/C=C)/C4=C(NC=C4)C)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):