Chemical ID: 5139075

Cc1cc(c(cc1C(=O)O)[N+](=O)[O-])C(=O)O
Chemical ID:
5139075
Name [?]:
2-methyl-5-nitro-terephthalic acid
SMILES [?]:
Cc1cc(c(cc1C(=O)O)[N+](=O)[O-])C(=O)O
InChi [?]:
InChI=1/C9H7NO6/c1-4-2-6(9(13)14)7(10(15)16)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,3,6,2,7,4,5,8,14,11,9,10,15,16,12,13/E:(11,12)(13,14)(15,16)/CRV:10.5/rA:16nCCCCCCCCOON+OO-COO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s4;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H7NO6
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:0.020163
Area:372.138
Solvation:-9.28328
Coulombic:-60.9936
Bond Count [?]
All:16
Single:10
Double:6
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:225.155
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:1.46
LogP (Chemaxon):1.5

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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