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Chemical ID: 6834351
Chemical ID:
6834351
Name [?]:
2-[2-(4-isopropyl-3-methyl-phenoxy)acetyl]aminobenzoate
SMILES [?]:
Cc1cc(ccc1C(C)C)OCC(=O)Nc2ccccc2C(=O)[O-]
InChi [?]:
InChI=1/C19H21NO4/c1-12(2)15-9-8-14(10-13(15)3)24-11-18(21)20-17-7-5-4-6-16(17)19(22)23/h4-10,12H,11H2,1-3H3,(H,20,21)(H,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:9,10,1,19,18,20,17,5,6,3,12,8,2,4,7,21,16,13,22,15,14,23,24,11/E:(1,2)(22,23)/rA:24nCCCCCCCCCCOCCONCCCCCCCOO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s8;s4;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20NO4- |
All Atoms: | 44 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -28.5729 |
Area: | 548.75 |
Solvation: | -42.2917 |
Coulombic: | -32.8247 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 326.366 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.29 |
LogP (Chemaxon): | 4.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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