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Chemical ID: 4741510
Chemical ID:
4741510
Name [?]:
8-(4-fluorophenyl)-1,5,7,8-tetrazabicyclo[4.3.0]non-6-en-9-one
SMILES [?]:
c1cc(ccc1n2c(=O)n3c(n2)NCCC3)F
InChi [?]:
InChI=1/C11H11FN4O/c12-8-2-4-9(5-3-8)16-11(17)15-7-1-6-13-10(15)14-16/h2-5H,1,6-7H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:15,2,4,1,5,14,16,3,6,11,8,17,13,12,10,7,9/E:(2,3)(4,5)/rA:17nCCCCCCNCONCNNCCCF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s7d11;s11;s13;s14;s10s15;s3;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11FN4O |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.26356 |
Area: | 382.764 |
Solvation: | -2.30555 |
Coulombic: | -41.9444 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 234.23 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.88 |
LogP (Chemaxon): | 1.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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