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Chemical ID: 4772309
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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Experimental Annotations
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Descriptor Annotations
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