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Chemical ID: 4663859
Chemical ID:
4663859
Name [?]:
3-anilino-3-oxo-propanoic acid
SMILES [?]:
c1ccc(cc1)NC(=O)CC(=O)O
InChi [?]:
InChI=1/C9H9NO3/c11-8(6-9(12)13)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,10,4,8,11,7,9,12,13/E:(2,3)(4,5)(12,13)/rA:13nCCCCCCNCOCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9NO3 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.67156 |
Area: | 344.507 |
Solvation: | -3.94111 |
Coulombic: | -43.84 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 179.173 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.7 |
LogP (Chemaxon): | 1.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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