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Chemical ID: 3937714
Chemical ID:
3937714
Name [?]:
None
SMILES [?]:
CC1CCc2c(sc3c2c(=O)[nH]c(n3)SCC(=O)Nc4ccccc4F)C1
InChi [?]:
InChI=1/C19H18FN3O2S2/c1-10-6-7-11-14(8-10)27-18-16(11)17(25)22-19(23-18)26-9-15(24)21-13-5-3-2-4-12(13)20/h2-5,10H,6-9H2,1H3,(H,21,24)(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,21,3,4,27,16,2,5,25,20,6,17,9,10,8,13,26,19,12,14,18,11,15,7/rA:27cCCCCCCSCCCONCNSCCONCCCCCCFC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s8d13;s13;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18FN3O2S2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5066 |
Area: | 590.678 |
Solvation: | -3.26037 |
Coulombic: | -52.7512 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 403.496 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.31 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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