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Chemical ID: 6821525
Chemical ID:
6821525
Name [?]:
4-chloro-7,9-diaza-5-azoniabicyclo[4.3.0]nona-1,3,5,8-tetraen-2-amine
SMILES [?]:
c1c(c2c([nH]cn2)[nH+]c1Cl)N
InChi [?]:
InChI=1/C6H5ClN4/c7-4-1-3(8)5-6(11-4)10-2-9-5/h1-2H,(H3,8,9,10,11)/p+1
InChi Info:
AuxInfo=1/1/N:1,6,2,9,3,4,10,11,7,5,8/rA:11nCCCCNCNN+CClN/rB:s1;d2;s3;s4;s5;s3d6;d4;d1s8;s9;s2;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H6ClN4+ |
All Atoms: | 17 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -25.5439 |
Area: | 310.792 |
Solvation: | -33.3137 |
Coulombic: | -23.9413 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 169.592 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 0.69 |
LogP (Chemaxon): | 0.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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