Chemical ID: 7004773

CC(=O)Nc1ccc(cc1[N+](=O)[O-])C(=O)[O-]
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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