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Chemical ID: 6318107
Chemical ID:
6318107
Name [?]:
4-[4-(2-methylphenoxy)phenyl]amino-4-oxo-but-2-enoic acid
SMILES [?]:
Cc1ccccc1Oc2ccc(cc2)NC(=O)C=CC(=O)O
InChi [?]:
InChI=1/C17H15NO4/c1-12-4-2-3-5-15(12)22-14-8-6-13(7-9-14)18-16(19)10-11-17(20)21/h2-11H,1H3,(H,18,19)(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,11,13,10,14,18,19,2,12,9,7,16,20,15,17,21,22,8/E:(6,7)(8,9)(20,21)/rA:22nCCCCCCCOCCCCCCNCOCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s16;w18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15NO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.76729 |
Area: | 495.91 |
Solvation: | -4.63045 |
Coulombic: | -54.1739 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 297.305 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.65 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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