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Chemical ID: 4342978
Chemical ID:
4342978
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)NC3=C(C(S2)c4ccc(cc4)F)C(=O)OC3
InChi [?]:
InChI=1/C17H12FNO2S/c18-11-7-5-10(6-8-11)16-15-13(9-21-17(15)20)19-12-3-1-2-4-14(12)22-16/h1-8,16,19H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,13,17,14,16,22,12,15,5,8,4,9,10,19,18,7,20,21,11/E:(5,6)(7,8)/rA:22cCCCCCCNCCCSCCCCCCFCOOC/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;s4s10;s10;s12;d13;s14;d15;d12s16;s15;s9;d19;s19;s8s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12FNO2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.87227 |
Area: | 456.211 |
Solvation: | -3.533 |
Coulombic: | -36.1039 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 313.347 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.62 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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