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Chemical ID: 4216816
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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