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Chemical ID: 5843755
Chemical ID:
5843755
Name [?]:
4-[[2-(2,4-dichlorophenoxy)acetyl]aminoiminomethyl]benzoic acid
SMILES [?]:
c1cc(ccc1C=NNC(=O)COc2ccc(cc2Cl)Cl)C(=O)O
InChi [?]:
InChI=1/C16H12Cl2N2O4/c17-12-5-6-14(13(18)7-12)24-9-15(21)20-19-8-10-1-3-11(4-2-10)16(22)23/h1-8H,9H2,(H,20,21)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,16,15,18,7,12,6,3,17,19,14,10,22,21,20,8,9,11,23,24,13/E:(1,2)(3,4)(22,23)/rA:24nCCCCCCCNNCOCOCCCCCCClClCOO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s19;s17;s3;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12Cl2N2O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.97811 |
Area: | 584.282 |
Solvation: | -6.62894 |
Coulombic: | -53.2865 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 367.183 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.53 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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