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Chemical ID: 5642133
Chemical ID:
5642133
Name [?]:
None
SMILES [?]:
C=CCn1c(=O)c2ccccc2n3c1nnc3SCC(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C20H15FN4O2S/c1-2-11-24-18(27)15-5-3-4-6-16(15)25-19(24)22-23-20(25)28-12-17(26)13-7-9-14(21)10-8-13/h2-10H,1,11-12H2
InChi Info:
AuxInfo=1/0/N:1,2,9,10,8,11,23,27,24,26,3,19,22,25,7,12,20,5,14,17,28,15,16,4,13,21,6,18/E:(7,8)(9,10)/rA:28nCCCNCOCCCCCCNCNNCSCCOCCCCCCF/rB:d1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;s4s13;d14;s15;s13d16;s17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15FN4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8102 |
Area: | 589.703 |
Solvation: | -3.93241 |
Coulombic: | -44.1756 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 394.423 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.09 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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