9CB

7-chloranyl-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{H}-quinazolin-4-one

Created:	2017-05-05
Last modified:	2018-03-14

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1 entries where 9CB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	12

2D diagram of 9CB

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Chemical Component Summary
Name	7-chloranyl-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{H}-quinazolin-4-one
Systematic Name (OpenEye OEToolkits)	7-chloranyl-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{H}-quinazolin-4-one
Formula	C₁₇ H₁₆ Cl N₃ O₂
Molecular Weight	329.781
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN(CCO)c1ccc(cc1)C2=Nc3cc(Cl)ccc3C(=O)N2
SMILES	OpenEye OEToolkits	2.0.6	CN(CCO)c1ccc(cc1)C2=Nc3cc(ccc3C(=O)N2)Cl
Canonical SMILES	CACTVS	3.385	CN(CCO)c1ccc(cc1)C2=Nc3cc(Cl)ccc3C(=O)N2
Canonical SMILES	OpenEye OEToolkits	2.0.6	CN(CCO)c1ccc(cc1)C2=Nc3cc(ccc3C(=O)N2)Cl
InChI	InChI	1.03	InChI=1S/C17H16ClN3O2/c1-21(8-9-22)13-5-2-11(3-6-13)16-19-15-10-12(18)4-7-14(15)17(23)20-16/h2-7,10,22H,8-9H2,1H3,(H,19,20,23)
InChIKey	InChI	1.03	BVRNUZUFOQOYPZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135567252, 72723896

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