Chemical ID: 5034125

c1cc(ccc1[N+](=O)[O-])Oc2ccc(cc2[N+](=O)[O-])C(=O)O
Chemical ID:
5034125
Name [?]:
3-nitro-4-(4-nitrophenoxy)-benzoic acid
SMILES [?]:
c1cc(ccc1[N+](=O)[O-])Oc2ccc(cc2[N+](=O)[O-])C(=O)O
InChi [?]:
InChI=1/C13H8N2O7/c16-13(17)8-1-6-12(11(7-8)15(20)21)22-10-4-2-9(3-5-10)14(18)19/h1-7H,(H,16,17)
InChi Info:
AuxInfo=1/1/N:13,1,5,2,4,12,15,14,6,3,16,11,20,7,17,21,22,8,9,18,19,10/E:(2,3)(4,5)(16,17)(18,19)(20,21)/CRV:14.5,15.5/rA:22nCCCCCCN+OO-OCCCCCCN+OO-COO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;s10;s11;d12;s13;d14;d11s15;s16;d17;s17;s14;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H8N2O7
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:-3.53394
Area:482.598
Solvation:-15.5989
Coulombic:-54.2257
Bond Count [?]
All:23
Single:14
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:304.212
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:2.66
LogP (Chemaxon):2.9

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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