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Chemical ID: 6408897
Chemical ID:
6408897
Name [?]:
10-methyl-8-(trichloromethyl)-5,7,9-triazabicyclo[4.4.0]deca-3,7,9,11-tetraen-2-one
SMILES [?]:
Cc1c2c(=O)cc[nH]c2nc(n1)C(Cl)(Cl)Cl
InChi [?]:
InChI=1/C9H6Cl3N3O/c1-4-6-5(16)2-3-13-7(6)15-8(14-4)9(10,11)12/h2-3H,1H3,(H,13,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,6,7,2,4,3,9,11,13,14,15,16,8,12,10,5/E:(10,11,12)/rA:16nCCCCOCCNCNCNCClClCl/rB:s1;s2;s3;d4;s4;d6;s7;d3s8;s9;d10;d2s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H6Cl3N3O |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.75913 |
Area: | 411.278 |
Solvation: | -1.52281 |
Coulombic: | -33.9938 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 278.522 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.96 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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