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Chemical ID: 5110105
Chemical ID:
5110105
Name [?]:
9-bromo-2-chloro-3,5,7-triazabicyclo[4.3.0]nona-1,3,5,8-tetraene
SMILES [?]:
c1c(c2c([nH]1)ncnc2Cl)Br
InChi [?]:
InChI=1/C6H3BrClN3/c7-3-1-9-6-4(3)5(8)10-2-11-6/h1-2H,(H,9,10,11)
InChi Info:
AuxInfo=1/1/N:1,7,2,3,9,4,11,10,5,8,6/rA:11nCCCCNNCNCClBr/rB:d1;s2;s3;s1s4;d4;s6;d7;d3s8;s9;s2;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H3BrClN3 |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.67097 |
Area: | 311.485 |
Solvation: | -1.11617 |
Coulombic: | -22.2097 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 232.465 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.04 |
LogP (Chemaxon): | 2.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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