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Chemical ID: 6747019
Chemical ID:
6747019
Name [?]:
2-nitro-5-(2,4,5-trichlorophenoxy)-terephthalate
SMILES [?]:
c1c(c(cc(c1[N+](=O)[O-])C(=O)[O-])Oc2cc(c(cc2Cl)Cl)Cl)C(=O)[O-]
InChi [?]:
InChI=1/C14H6Cl3NO7/c15-7-3-9(17)12(4-8(7)16)25-11-2-5(13(19)20)10(18(23)24)1-6(11)14(21)22/h1-4H,(H,19,20)(H,21,22)/p-2
InChi Info:
AuxInfo=1/1/N:1,4,18,15,5,2,17,16,19,6,3,14,10,23,21,22,20,7,11,12,24,25,8,9,13/E:(19,20)(21,22)(23,24)/CRV:18.5/rA:25nCCCCCCN+OO-COO-OCCCCCCClClClCOO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s5;d10;s10;s3;s13;s14;d15;s16;d17;d14s18;s19;s17;s16;s2;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H4Cl3NO7-2 |
All Atoms: | 29 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -97.0962 |
Area: | 540.601 |
Solvation: | -110.611 |
Coulombic: | 6.87598 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 404.542 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 3.41 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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