Geometry & MOs

Info

ID:	420654
PubChem CID:	135114611
Reduced:	O4N7C27H37 (1)
Stoich.:	A4B7C27D37 (1)
Weight, g/mol:	423.187067
ΔH_f, kcal/mol:	-113.35
Dipole, Da:	5.18
IP(EA), eV:	-9.51(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(difluoromethyl)-2-methylpyrazol-3-yl]-(2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone

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

C[C@@H]1C(=O)N[C@H](CN(CC(=O)N[C@H](C2=NC(=NN2CC(=O)N1)C)CC3=CC=CC=C3)C(=O)C4CC4)C(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

C[C@@H]1C(=O)N[C@H](CN(CC(=O)N[C@H](C2=NC(=NN2CC(=O)N1)C)CC3=CC=CC=C3)C(=O)C4CC4)C(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):