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Chemical ID: 6870150
Chemical ID:
6870150
Name [?]:
methyl 2-[(4-ethylphenyl)carbamoylmethylamino]benzoate
SMILES [?]:
CCc1ccc(cc1)NC(=O)CNc2ccccc2C(=O)OC
InChi [?]:
InChI=1/C18H20N2O3/c1-3-13-8-10-14(11-9-13)20-17(21)12-19-16-7-5-4-6-15(16)18(22)23-2/h4-11,19H,3,12H2,1-2H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,23,2,17,16,18,15,4,8,5,7,12,3,6,19,14,10,20,13,9,11,21,22/E:(8,9)(10,11)/rA:23nCCCCCCCCNCOCNCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s19;d20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20N2O3 |
All Atoms: | 43 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.75083 |
Area: | 537.682 |
Solvation: | -3.69122 |
Coulombic: | -53.2601 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 312.363 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.67 |
LogP (Chemaxon): | 3.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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