Chemical ID: 4406653

c1cc(ccc1Oc2cc(c(cc2C(=O)O)[N+](=O)[O-])C(=O)O)Cl
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue