Geometry & MOs

Info

ID:	377181
PubChem CID:	134223219
Reduced:	FOSN9C22H30 (1)
Stoich.:	ABCD9E22F30 (1)
Weight, g/mol:	501.243456
ΔH_f, kcal/mol:	51.47
Dipole, Da:	3.22
IP(EA), eV:	-8.47(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[1-[3-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]phenyl]-2,3-dihydrotetrazol-5-yl]sulfanyl]ethanol

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(=CC=C4)N5C(=NNN5)S(=O)C)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(=CC=C4)N5C(=NNN5)S(=O)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):