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Chemical ID: 6711104
Chemical ID:
6711104
Name [?]:
9-(2-fluorobenzoyl)amino-8-thiabicyclo[5.3.0]deca-9,11-diene-10-carboxylate
SMILES [?]:
c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCCCC3)C(=O)[O-])F
InChi [?]:
InChI=1/C17H16FNO3S/c18-12-8-5-4-6-10(12)15(20)19-16-14(17(21)22)11-7-2-1-3-9-13(11)23-16/h4-6,8H,1-3,7,9H2,(H,19,20)(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:17,18,16,1,2,6,19,3,15,5,12,4,13,11,7,10,20,23,9,8,21,22,14/E:(21,22)/rA:23nCCCCCCCONCCCCSCCCCCCOO-F/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;d10;s11;d12;s10s13;s13;s15;s16;s17;s12s18;s11;d20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15FNO3S- |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.229 |
Area: | 489.348 |
Solvation: | -41.4627 |
Coulombic: | -28.7726 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 332.37 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.22 |
LogP (Chemaxon): | 4.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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