Geometry & MOs

Info

ID:	125190
PubChem CID:	50914197
Reduced:	ON2F3C23H25 (1)
Stoich.:	AB2C3D23E25 (1)
Weight, g/mol:	787.39787
ΔH_f, kcal/mol:	-131.41
Dipole, Da:	6.29
IP(EA), eV:	-9.03(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-[[4-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide

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

C1CC[C@]23CCN[C@H]([C@H]2C1)CC4=CC(=C(C=C34)O)NC5=CC=C(C=C5)C(F)(F)F

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

C1CC[C@]23CCN[C@H]([C@H]2C1)CC4=CC(=C(C=C34)O)NC5=CC=C(C=C5)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):