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Chemical ID: 4453084
Chemical ID:
4453084
Name [?]:
2-[4-bromo-2-[[2-(3-chloro-4-methyl-phenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILES [?]:
Cc1ccc(cc1Cl)N=C2NC(=O)C(=Cc3cc(ccc3OCC(=O)O)Br)S2
InChi [?]:
InChI=1/C19H14BrClN2O4S/c1-10-2-4-13(8-14(10)21)22-19-23-18(26)16(28-19)7-11-6-12(20)3-5-15(11)27-9-17(24)25/h2-8H,9H2,1H3,(H,24,25)(H,22,23,26)
InChi Info:
AuxInfo=1/1/N:1,3,19,4,20,17,15,6,23,2,16,18,5,7,21,14,24,12,10,27,8,9,11,25,26,13,22,28/E:(24,25)/rA:28nCCCCCCCClNCNCOCCCCCCCCOCCOOBrS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s21;s22;s23;d24;s24;s18;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14BrClN2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6766 |
Area: | 640.043 |
Solvation: | -4.32446 |
Coulombic: | -63.0035 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 481.748 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.03 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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