ISDA: 5OG7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: FLK

IUPAC Name: 3-chloranyl-~{N}'-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)propanehydrazide

Formal Charge: 1

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=[NH+]CCN1

InChI: InChI=1S/C3H6N2/c1-2-5-3-4-1/h3H,1-2H2,(H,4,5)/p+1

InChI Key: MTNDZQHUAFNZQY-UHFFFAOYSA-O

Physiochemical Descriptor:

Formula: C6 H12 Cl N4 O

Molecular weight: 191.639

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 4

Rotatable Bonds: 2

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	3-chloranyl-~{N}'-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)propanehydrazide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C6H11ClN4O/c7-2-1-5(12)10-11-6-8-3-4-9-6/h1-4H2,(H,10,12)(H2,8,9,11)/p+1
InChIKey	InChI	1.03	KIPZHINDKFZDKZ-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	ClCCC(=O)NNC1=[NH+]CCN1
SMILES	CACTVS	3.385	ClCCC(=O)NNC1=[NH+]CCN1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C1C[NH+]=C(N1)NNC(=O)CCCl
SMILES	OpenEye OEToolkits	2.0.6	C1C[NH+]=C(N1)NNC(=O)CCCl

Chemical Database Mapping

Database	Reference ID
PubChem	137349354