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Chemical ID: 4362832
Chemical ID:
4362832
Name [?]:
N-[4-(2,5-dimethylphenyl)-5-propyl-thiazol-2-yl]-3-nitro-benzamide
SMILES [?]:
CCCc1c(nc(s1)NC(=O)c2cccc(c2)[N+](=O)[O-])c3cc(ccc3C)C
InChi [?]:
InChI=1/C21H21N3O3S/c1-4-6-18-19(17-11-13(2)9-10-14(17)3)22-21(28-18)23-20(25)15-7-5-8-16(12-15)24(26)27/h5,7-12H,4,6H2,1-3H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,28,27,2,14,3,13,15,24,25,22,17,23,26,12,16,21,4,5,10,7,6,9,18,11,19,20,8/E:(26,27)/CRV:24.5/rA:28nCCCCCNCSNCOCCCCCCN+OO-CCCCCCCC/rB:s1;s2;s3;d4;s5;d6;s4s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s5;s21;d22;s23;d24;d21s25;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.09601 |
Area: | 622.698 |
Solvation: | -8.47144 |
Coulombic: | -39.2935 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 395.476 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.14 |
LogP (Chemaxon): | 6.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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