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Chemical ID: 7188212
Chemical ID:
7188212
Name [?]:
3-amino-8-[(4-fluorophenyl)methylene]-2,9-dioxo-7-thia-1-aza-5-azoniabicyclo[4.3.0]nona-3,5-dien-4-olate
SMILES [?]:
c1cc(ccc1C=c2c(=O)n3c(=O)c(c([nH+]c3s2)[O-])N)F
InChi [?]:
InChI=1/C13H8FN3O3S/c14-7-3-1-6(2-4-7)5-8-11(19)17-12(20)9(15)10(18)16-13(17)21-8/h1-5,18H,15H2
InChi Info:
AuxInfo=1/1/N:1,5,2,4,7,6,3,8,14,15,9,12,17,21,20,16,11,19,10,13,18/E:(1,2)(3,4)/rA:21nCCCCCCCCCONCOCCN+CSO-NF/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s12;d14;s15;s11d16;s8s17;s15;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H8FN3O3S |
All Atoms: | 29 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -10.5847 |
Area: | 448.292 |
Solvation: | -21.792 |
Coulombic: | -87.3321 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 305.285 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.0 |
LogP (Chemaxon): | 1.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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