Geometry & MOs

Info

ID:	377172
PubChem CID:	134223210
Reduced:	ClOF2N6C25H33 (1)
Stoich.:	ABC2D6E25F33 (1)
Weight, g/mol:	538.267937
ΔH_f, kcal/mol:	-97.14
Dipole, Da:	5.17
IP(EA), eV:	-8.39(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(trifluoromethyl)phenoxy]piperidin-3-ol

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(C[C@@H](C[C@H]2N1CCC2)NC3=NC(=NC=C3F)NC4=CC(=C(C=C4)OC5CCNCC5F)Cl)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

CC1(C[C@@H](C[C@H]2N1CCC2)NC3=NC(=NC=C3F)NC4=CC(=C(C=C4)OC5CCNCC5F)Cl)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):