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Chemical ID: 6123772
Chemical ID:
6123772
Name [?]:
N-[5-[1-cyano-2-(3-fluorophenyl)-vinyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILES [?]:
c1ccc(cc1)C(=O)Nc2nnc(s2)C(=Cc3cccc(c3)F)C#N
InChi [?]:
InChI=1/C18H11FN4OS/c19-15-8-4-5-12(10-15)9-14(11-20)17-22-23-18(25-17)21-16(24)13-6-2-1-3-7-13/h1-10H,(H,21,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,19,18,3,5,20,16,22,24,17,4,15,21,7,13,10,23,25,9,12,11,8,14/E:(2,3)(6,7)/rA:25nCCCCCCCONCNNCSCCCCCCCCFCN/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;d10;s11;d12;s10s13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s15;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H11FN4OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.66666 |
Area: | 548.774 |
Solvation: | -4.05269 |
Coulombic: | -34.4577 |
Bond Count [?]
All: | 27 |
Single: | 16 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 350.371 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.25 |
LogP (Chemaxon): | 3.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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