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Chemical ID: 4640287
Chemical ID:
4640287
Name [?]:
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-fluoro-benzamide
SMILES [?]:
COc1ccc(cc1OC)c2nnc(s2)NC(=O)c3cccc(c3)F
InChi [?]:
InChI=1/C17H14FN3O3S/c1-23-13-7-6-11(9-14(13)24-2)16-20-21-17(25-16)19-15(22)10-4-3-5-12(18)8-10/h3-9H,1-2H3,(H,19,21,22)
InChi Info:
AuxInfo=1/1/N:1,10,21,20,22,5,4,24,7,19,6,23,3,8,17,11,14,25,16,12,13,18,2,9,15/rA:25nCOCCCCCCOCCNNCSNCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;d13;s11s14;s14;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14FN3O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.91478 |
Area: | 560.264 |
Solvation: | -7.09181 |
Coulombic: | -43.2019 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 359.376 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.9 |
LogP (Chemaxon): | 2.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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