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Chemical ID: 5838043
Chemical ID:
5838043
Name [?]:
2-[2-(3,4-dimethylphenoxy)acetyl]amino-5-methyl-benzoic acid
SMILES [?]:
Cc1ccc(c(c1)C(=O)O)NC(=O)COc2ccc(c(c2)C)C
InChi [?]:
InChI=1/C18H19NO4/c1-11-4-7-16(15(8-11)18(21)22)19-17(20)10-23-14-6-5-12(2)13(3)9-14/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,23,22,3,18,17,4,7,21,14,2,19,20,16,6,5,12,8,11,13,9,10,15/E:(21,22)/rA:23nCCCCCCCCOONCOCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s5;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19NO4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.92679 |
Area: | 530.594 |
Solvation: | -4.33807 |
Coulombic: | -56.0883 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 313.348 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.24 |
LogP (Chemaxon): | 4.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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