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Chemical ID: 5034125
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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