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Chemical ID: 5698962
Chemical ID:
5698962
Name [?]:
(8-carbamoyl-6-thiabicyclo[3.3.0]octa-7,9-dien-7-yl)carbamoylmethyl 4-(4-fluorophenyl)-4-oxo-butanoate
SMILES [?]:
c1cc(ccc1C(=O)CCC(=O)OCC(=O)Nc2c(c3c(s2)CCC3)C(=O)N)F
InChi [?]:
InChI=1/C20H19FN2O5S/c21-12-6-4-11(5-7-12)14(24)8-9-17(26)28-10-16(25)23-20-18(19(22)27)13-2-1-3-15(13)29-20/h4-7H,1-3,8-10H2,(H2,22,27)(H,23,25)
InChi Info:
AuxInfo=1/1/N:24,25,23,1,5,2,4,9,10,14,6,3,20,7,21,15,11,19,26,18,29,28,17,8,16,12,27,13,22/E:(4,5)(6,7)/rA:29nCCCCCCCOCCCOOCCONCCCCSCCCCONF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;d15;s15;s17;d18;s19;d20;s18s21;s21;s23;s20s24;s19;d26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19FN2O5S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.74785 |
Area: | 653.138 |
Solvation: | -6.58059 |
Coulombic: | -73.9577 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 418.44 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 0.92 |
LogP (Chemaxon): | 1.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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