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Chemical ID: 6355012
Chemical ID:
6355012
Name [?]:
N-(4,5-dimethylthiazol-2-yl)-2-(4-nitrophenyl)-acetamide
SMILES [?]:
Cc1c(sc(n1)NC(=O)Cc2ccc(cc2)[N+](=O)[O-])C
InChi [?]:
InChI=1/C13H13N3O3S/c1-8-9(2)20-13(14-8)15-12(17)7-10-3-5-11(6-4-10)16(18)19/h3-6H,7H2,1-2H3,(H,14,15,17)
InChi Info:
AuxInfo=1/1/N:1,20,12,16,13,15,10,2,3,11,14,8,5,6,7,17,9,18,19,4/E:(3,4)(5,6)(18,19)/CRV:16.5/rA:20nCCCSCNNCOCCCCCCCN+OO-C/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13N3O3S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.86787 |
Area: | 489.557 |
Solvation: | -8.37105 |
Coulombic: | -36.2486 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 291.327 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.55 |
LogP (Chemaxon): | 2.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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