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Chemical ID: 7088228
Chemical ID:
7088228
Name [?]:
3-chloro-8-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene-9-carbaldehyde
SMILES [?]:
Cc1c(n2cc(ccc2n1)Cl)C=O
InChi [?]:
InChI=1/C9H7ClN2O/c1-6-8(5-13)12-4-7(10)2-3-9(12)11-6/h2-5H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,8,5,12,2,6,3,9,11,10,4,13/rA:13nCCCNCCCCCNClCO/rB:s1;d2;s3;s4;d5;s6;d7;s4s8;s2d9;s6;s3;d12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7ClN2O |
All Atoms: | 20 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.37153 |
Area: | 346.352 |
Solvation: | -2.28727 |
Coulombic: | -18.5514 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 194.617 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.48 |
LogP (Chemaxon): | 1.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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