Chemical ID: 4772309

CC(=O)Nc1c(cccc1[N+](=O)[O-])C(=O)O
Chemical ID:
4772309
Name [?]:
2-acetamido-3-nitro-benzoic acid
SMILES [?]:
CC(=O)Nc1c(cccc1[N+](=O)[O-])C(=O)O
InChi [?]:
InChI=1/C9H8N2O5/c1-5(12)10-8-6(9(13)14)3-2-4-7(8)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,8,7,9,2,6,10,5,14,4,11,3,15,16,12,13/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;s6;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H8N2O5
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:1.45452
Area:367.838
Solvation:-7.74143
Coulombic:-57.3506
Bond Count [?]
All:16
Single:10
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:224.17
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:1.73
LogP (Chemaxon):1.49

Name Annotations

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Descriptor Annotations

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