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Chemical ID: 4106517
Chemical ID:
4106517
Name [?]:
N-[4-(4-bromophenyl)-5-propyl-thiazol-2-yl]-4-nitro-benzamide
SMILES [?]:
CCCc1c(nc(s1)NC(=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(cc3)Br
InChi [?]:
InChI=1/C19H16BrN3O3S/c1-2-3-16-17(12-4-8-14(20)9-5-12)21-19(27-16)22-18(24)13-6-10-15(11-7-13)23(25)26/h4-11H,2-3H2,1H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,2,3,22,26,13,17,23,25,14,16,21,12,24,15,4,5,10,7,27,6,9,18,11,19,20,8/E:(4,5)(6,7)(8,9)(10,11)(25,26)/CRV:23.5/rA:27nCCCCCNCSNCOCCCCCCN+OO-CCCCCCBr/rB:s1;s2;s3;d4;s5;d6;s4s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;d18;s18;s5;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16BrN3O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.16656 |
Area: | 622.211 |
Solvation: | -8.38872 |
Coulombic: | -39.8406 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 446.319 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.07 |
LogP (Chemaxon): | 6.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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