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3KC

Summary
Name:3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol
Formula:C20 H12 Cl N3 O
Formal charge:0
Formula weight:345.782 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs11.023-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02Clc5cc(O)ccc5C1=Nc4c(c2c3c1cnc3ncc2)cccc4
SMILES_CANONICALCACTVS3.352Oc1ccc(c(Cl)c1)C2=Nc3ccccc3c4ccnc5[nH]cc2c45
SMILESCACTVS3.352Oc1ccc(c(Cl)c1)C2=Nc3ccccc3c4ccnc5[nH]cc2c45
SMILES_CANONICALOpenEye OEToolkits1.7.0c1ccc2c(c1)-c3ccnc4c3c(c[nH]4)C(=N2)c5ccc(cc5Cl)O
SMILESOpenEye OEToolkits1.7.0c1ccc2c(c1)-c3ccnc4c3c(c[nH]4)C(=N2)c5ccc(cc5Cl)O
InChIInChI1.03InChI=1S/C20H12ClN3O/c21-16-9-11(25)5-6-14(16)19-15-10-23-20-18(15)13(7-8-22-20)12-3-1-2-4-17(12)24-19/h1-10,25H,(H,22,23)
InChIKeyInChI1.03JBHMPWHPXOOFNL-UHFFFAOYSA-N

223790

PDB entries from 2024-08-14

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