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Chemical ID: 4802358
Chemical ID:
4802358
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)C3N(C2=O)C(CS3)C(=O)NCCc4cccc(c4)F
InChi [?]:
InChI=1/C19H17FN2O2S/c20-13-5-3-4-12(10-13)8-9-21-17(23)16-11-25-19-15-7-2-1-6-14(15)18(24)22(16)19/h1-7,10,16,19H,8-9,11H2,(H,21,23)
InChi Info:
AuxInfo=1/1/N:2,1,21,20,22,3,6,18,17,24,12,19,23,4,5,11,14,9,7,25,16,8,15,10,13/rA:25cCCCCCCCNCOCCSCONCCCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s7;s4s8;d9;s8;s11;s7s12;s11;d14;s14;s16;s17;s18;s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17FN2O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.51841 |
Area: | 554.838 |
Solvation: | -4.35253 |
Coulombic: | -44.4544 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 356.415 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.07 |
LogP (Chemaxon): | 2.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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