Chemical ID: 4216816

Cn1c(=O)c-2nc(nn(c2nc1=O)C)c3ccc(c(c3)Cl)Cl
Chemical ID:
4216816
Name [?]:
3-(3,4-dichlorophenyl)-5,9-dimethyl-2,4,5,7,9-pentazabicyclo[4.4.0]deca-1,3,6-triene-8,10-dione
SMILES [?]:
Cn1c(=O)c-2nc(nn(c2nc1=O)C)c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C13H9Cl2N5O2/c1-19-12(21)9-11(17-13(19)22)20(2)18-10(16-9)6-3-4-7(14)8(15)5-6/h3-5H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,16,17,20,15,18,19,5,7,10,3,12,22,21,6,11,8,2,9,4,13/rA:22nCNCOCNCNNCNCOCCCCCCCClCl/rB:s1;s2;d3;s3;d5;s6;d7;s8;s5s9;d10;s2s11;d12;s9;s7;s15;d16;s17;d18;d15s19;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H9Cl2N5O2
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:10.3429
Area:506.121
Solvation:-2.31007
Coulombic:-48.0513
Bond Count [?]
All:24
Single:16
Double:8
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:338.148
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.86
LogP (Chemaxon):2.7

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