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Chemical ID: 3998523
Chemical ID:
3998523
Name [?]:
4-methylamino-3-nitro-benzoic acid
SMILES [?]:
CNc1ccc(cc1[N+](=O)[O-])C(=O)O
InChi [?]:
InChI=1/C8H8N2O4/c1-9-6-3-2-5(8(11)12)4-7(6)10(13)14/h2-4,9H,1H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,5,4,7,6,3,8,12,2,9,13,14,10,11/E:(11,12)(13,14)/CRV:10.5/rA:14nCNCCCCCCN+OO-COO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H8N2O4 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.85426 |
Area: | 359.184 |
Solvation: | -7.12533 |
Coulombic: | -50.9838 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 196.16 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.7 |
LogP (Chemaxon): | 1.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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