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Chemical ID: 7004773
Chemical ID:
7004773
Name [?]:
4-acetamido-3-nitro-benzoate
SMILES [?]:
CC(=O)Nc1ccc(cc1[N+](=O)[O-])C(=O)[O-]
InChi [?]:
InChI=1/C9H8N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)/p-1
InChi Info:
AuxInfo=1/1/N:1,7,6,9,2,8,5,10,14,4,11,3,15,16,12,13/E:(13,14)(15,16)/CRV:11.5/rA:16nCCONCCCCCCN+OO-COO-/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;d11;s11;s8;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7N2O5- |
All Atoms: | 23 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -32.8814 |
Area: | 387.507 |
Solvation: | -42.569 |
Coulombic: | -38.4607 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 223.162 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 0.82 |
LogP (Chemaxon): | 0.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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