Geometry & MOs

Info

ID:	322697
PubChem CID:	126670847
Reduced:	ClS2O5N11C54H68 (1)
Stoich.:	AB2C5D11E54F68 (1)
Weight, g/mol:	184.121178
ΔH_f, kcal/mol:	-95.95
Dipole, Da:	12.53
IP(EA), eV:	-8.48(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(3Z)-hexa-1,3-dien-2-yl]-(methylamino)amino]acetic acid

Drug info:

Smile

C[C@H]1CN(CCN1C2CCN(CC2)C(=O)C[C@H]3C4=NN=C(N4C5=C(C(=C(S5)C)C)C(=N3)C6=CC=C(C=C6)Cl)C)CC(=O)N[C@H](C(=O)N7C[C@@H](C[C@H]7C(=O)NC(C)C8=CC=C(C=C8)C9=C(N=CS9)C)O)C(C)(C)C

DOS

IR

Vibrations