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Chemical ID: 6605340
Chemical ID:
6605340
Name [?]:
3-chloro-8-(3,4-dimethylphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILES [?]:
Cc1ccc(cc1C)c2cn3cc(ccc3n2)Cl
InChi [?]:
InChI=1/C15H13ClN2/c1-10-3-4-12(7-11(10)2)14-9-18-8-13(16)5-6-15(18)17-14/h3-9H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,3,4,14,15,6,12,10,2,7,5,13,9,16,18,17,11/rA:18nCCCCCCCCCCNCCCCCNCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s13;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13ClN2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.56094 |
Area: | 442.523 |
Solvation: | -1.50214 |
Coulombic: | -13.0207 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 256.73 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.36 |
LogP (Chemaxon): | 4.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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