Chemical ID: 6747019

c1c(c(cc(c1[N+](=O)[O-])C(=O)[O-])Oc2cc(c(cc2Cl)Cl)Cl)C(=O)[O-]
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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