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Chemical ID: 4122687
Chemical ID:
4122687
Name [?]:
4-oxo-4-(4-phenoxyphenyl)amino-butanoic acid
SMILES [?]:
c1ccc(cc1)Oc2ccc(cc2)NC(=O)CCC(=O)O
InChi [?]:
InChI=1/C16H15NO4/c18-15(10-11-16(19)20)17-12-6-8-14(9-7-12)21-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,17,18)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,10,12,9,13,17,18,11,4,8,15,19,14,16,20,21,7/E:(2,3)(4,5)(6,7)(8,9)(19,20)/rA:21nCCCCCCOCCCCCCNCOCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15NO4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.46387 |
Area: | 491.837 |
Solvation: | -3.83205 |
Coulombic: | -53.382 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 285.295 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.13 |
LogP (Chemaxon): | 2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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