General Information of the Compound
Compound ID
CP0341232
Compound Name
Amino(2-Benzylidenehydrazinyl)Methaniminium Chloride
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Structure
Formula
C8H11ClN4
Molecular Weight
198.657
Canonical SMILES
Cl.NC(=N)N\N=C\c1ccccc1
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InChI
InChI=1S/C8H10N4/c9-8(10)12-11-6-7-4-2-1-3-5-7/h1-6H,(H4,9,10,12)/b11-6+
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InChIKey
WNPXUCYRKHVMAD-IZZDOVSWSA-N
Physicochemical Property
logP
0.92537
Rotatable Bonds
2
Heavy Atom Count
13
Polar Areas
74.26
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
2
Complexity
13

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 9568045
SID: 16569403
ChEMBL ID
CHEMBL1183425
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04763, Trace amine-associated receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
EC50 = 170 nM
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