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Chemical ID: 6001071
Chemical ID:
6001071
Name [?]:
3-chloro-N-sec-butyl-N-(thiazol-2-ylcarbamoylmethyl)benzamide
SMILES [?]:
CCC(C)N(CC(=O)Nc1nccs1)C(=O)c2cccc(c2)Cl
InChi [?]:
InChI=1/C16H18ClN3O2S/c1-3-11(2)20(10-14(21)19-16-18-7-8-23-16)15(22)12-5-4-6-13(17)9-12/h4-9,11H,3,10H2,1-2H3,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,4,2,19,18,20,12,13,22,6,3,17,21,7,15,10,23,11,9,5,8,16,14/rA:23cCCCCNCCONCNCCSCOCCCCCCCl/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s5;d15;s15;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18ClN3O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.84505 |
Area: | 543.529 |
Solvation: | -3.74318 |
Coulombic: | -43.6234 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 351.852 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.74 |
LogP (Chemaxon): | 3.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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