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Chemical ID: 4590574
Chemical ID:
4590574
Name [?]:
4-chloro-7-methyl-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraene
SMILES [?]:
Cc1nnc2n1nc(cc2)Cl
InChi [?]:
InChI=1/C6H5ClN4/c1-4-8-9-6-3-2-5(7)10-11(4)6/h2-3H,1H3
InChi Info:
AuxInfo=1/0/N:1,9,10,2,8,5,11,3,4,7,6/rA:11nCCNNCNNCCCCl/rB:s1;d2;s3;d4;s2s5;s6;d7;s8;s5d9;s8;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H5ClN4 |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.40582 |
Area: | 312.063 |
Solvation: | -1.39576 |
Coulombic: | -10.119 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 168.584 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.02 |
LogP (Chemaxon): | 0.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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