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Chemical ID: 7660732
Chemical ID:
7660732
Name [?]:
None
SMILES [?]:
Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)c4cccc(c4F)F)SC2)C(=O)O
InChi [?]:
InChI=1/C18H14F2N4O4S3/c1-7-22-23-18(31-7)30-6-8-5-29-16-12(15(26)24(16)13(8)17(27)28)21-14(25)9-3-2-4-10(19)11(9)20/h2-4,12,16H,5-6H2,1H3,(H,21,25)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,28,8,2,9,19,23,24,13,10,17,14,12,29,5,26,25,16,3,4,11,18,15,30,31,27,7,6/E:(27,28)/rA:31cCCNNCSSCCCNCCCONCOCCCCCCFFSCCOO/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;d9;s10;s11;s12;s11s13;d14;s13;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;s23;s12;s9s27;s10;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14F2N4O4S3 |
All Atoms: | 45 |
Heavy Atoms: | 31 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 9.13649 |
Area: | 661.195 |
Solvation: | -7.39338 |
Coulombic: | -76.1605 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.65 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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