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Chemical ID: 6198966
Chemical ID:
6198966
Name [?]:
(3-amino-1,2,4-triazol-4-yl)-(5-bromo-2-furyl)-methanone
SMILES [?]:
c1cc(oc1C(=O)n2cnnc2N)Br
InChi [?]:
InChI=1/C7H5BrN4O2/c8-5-2-1-4(14-5)6(13)12-3-10-11-7(12)9/h1-3H,(H2,9,11)
InChi Info:
AuxInfo=1/1/N:1,2,9,5,3,6,12,14,13,10,11,8,7,4/rA:14nCCCOCCONCNNCNBr/rB:s1;d2;s3;d1s4;s5;d6;s6;s8;d9;s10;s8d11;s12;s3;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H5BrN4O2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.07645 |
Area: | 359.627 |
Solvation: | -1.91421 |
Coulombic: | -46.1562 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 257.044 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 1.75 |
LogP (Chemaxon): | -0.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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