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Chemical ID: 5189424
Chemical ID:
5189424
Name [?]:
3-(methylcarbamoylamino)benzoic acid
SMILES [?]:
CNC(=O)Nc1cccc(c1)C(=O)O
InChi [?]:
InChI=1/C9H10N2O3/c1-10-9(14)11-7-4-2-3-6(5-7)8(12)13/h2-5H,1H3,(H,12,13)(H2,10,11,14)
InChi Info:
AuxInfo=1/1/N:1,8,9,7,11,10,6,12,3,2,5,13,14,4/E:(12,13)/rA:14nCNCONCCCCCCCOO/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10N2O3 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.59435 |
Area: | 366.056 |
Solvation: | -2.55705 |
Coulombic: | -61.6107 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 194.187 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 0.53 |
LogP (Chemaxon): | 0.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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