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Chemical ID: 4406653
Chemical ID:
4406653
Name [?]:
2-(4-chlorophenoxy)-5-nitro-terephthalic acid
SMILES [?]:
c1cc(ccc1Oc2cc(c(cc2C(=O)O)[N+](=O)[O-])C(=O)O)Cl
InChi [?]:
InChI=1/C14H8ClNO7/c15-7-1-3-8(4-2-7)23-12-6-9(13(17)18)11(16(21)22)5-10(12)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChi Info:
AuxInfo=1/1/N:2,4,1,5,12,9,3,6,10,13,11,8,20,14,23,17,21,22,15,16,18,19,7/E:(1,2)(3,4)(17,18)(19,20)(21,22)/CRV:16.5/rA:23nCCCCCCOCCCCCCCOON+OO-COOCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;d17;s17;s10;d20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8ClNO7 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.29008 |
Area: | 494.147 |
Solvation: | -11.0636 |
Coulombic: | -66.7231 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 337.669 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.12 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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