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Chemical ID: 6831168
Chemical ID:
6831168
Name [?]:
5-nitro-2-(4-nitrophenoxy)-benzoate
SMILES [?]:
c1cc(ccc1[N+](=O)[O-])Oc2ccc(cc2C(=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C13H8N2O7/c16-13(17)11-7-9(15(20)21)3-6-12(11)22-10-4-1-8(2-5-10)14(18)19/h1-7H,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,5,13,2,4,12,15,6,14,3,16,11,17,7,20,18,19,8,9,21,22,10/E:(1,2)(4,5)(16,17)(18,19)(20,21)/CRV:14.5,15.5/rA:22nCCCCCCN+OO-OCCCCCCCOO-N+OO-/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: | C13H7N2O7- |
All Atoms: | 29 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -40.3736 |
Area: | 480.853 |
Solvation: | -52.395 |
Coulombic: | -30.3711 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 303.204 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 2.18 |
LogP (Chemaxon): | 2.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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