Geometry & MOs

Info

ID:	178158
PubChem CID:	76286735
Reduced:	N3O5C19H25 (3)
Stoich.:	A3B5C19D25 (3)
Weight, g/mol:	357.205242
ΔH_f, kcal/mol:	-481.08
Dipole, Da:	8.47
IP(EA), eV:	-9.12(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S,2R)-2-carbamoylcyclohexyl]-5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC2=CC=CC=C2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)NC(=O)[C@H](CC(=O)OC)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C(=O)OC(C)(C)C)[N+](=O)[O-]

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

CC(C)[C@@H](C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC2=CC=CC=C2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)NC(=O)[C@H](CC(=O)OC)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C(=O)OC(C)(C)C)[N+](=O)[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

CC(C)[C@@H](C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC2=CC=CC=C2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)NC(=O)[C@H](CC(=O)OC)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C(=O)OC(C)(C)C)[N+](=O)[O-]

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):