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Chemical ID: 7062164
Chemical ID:
7062164
Name [?]:
2-(2-chloro-2-cyano-ethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-benzamide
SMILES [?]:
Cc1nnc(s1)NC(=O)c2ccccc2CC(C#N)Cl
InChi [?]:
InChI=1/C13H11ClN4OS/c1-8-17-18-13(20-8)16-12(19)11-5-3-2-4-9(11)6-10(14)7-15/h2-5,10H,6H2,1H3,(H,16,18,19)
InChi Info:
AuxInfo=1/1/N:1,13,12,14,11,16,18,2,15,17,10,8,5,20,19,7,3,4,9,6/rA:20cCCNNCSNCOCCCCCCCCCNCl/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;s16;s17;t18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11ClN4OS |
All Atoms: | 31 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.31247 |
Area: | 493.398 |
Solvation: | -3.02248 |
Coulombic: | -29.0793 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 306.772 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.49 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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