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Chemical ID: 4854301
Chemical ID:
4854301
Name [?]:
4-[4-(4-cyanophenoxy)phenyl]amino-4-oxo-butanoic acid
SMILES [?]:
c1cc(ccc1C#N)Oc2ccc(cc2)NC(=O)CCC(=O)O
InChi [?]:
InChI=1/C17H14N2O4/c18-11-12-1-5-14(6-2-12)23-15-7-3-13(4-8-15)19-16(20)9-10-17(21)22/h1-8H,9-10H2,(H,19,20)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,5,12,14,2,4,11,15,19,20,7,6,13,3,10,17,21,8,16,18,22,23,9/E:(1,2)(3,4)(5,6)(7,8)(21,22)/rA:23nCCCCCCCNOCCCCCCNCOCCCOO/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;s9;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;s20;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N2O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.06843 |
Area: | 534.624 |
Solvation: | -4.29717 |
Coulombic: | -55.7488 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 310.304 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.85 |
LogP (Chemaxon): | 2.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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