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Chemical ID: 6902079
Chemical ID:
6902079
Name [?]:
(4-ethylphenyl)carbamoylmethyl naphthalene-1-carboxylate
SMILES [?]:
CCc1ccc(cc1)NC(=O)COC(=O)c2cccc3c2cccc3
InChi [?]:
InChI=1/C21H19NO3/c1-2-15-10-12-17(13-11-15)22-20(23)14-25-21(24)19-9-5-7-16-6-3-4-8-18(16)19/h3-13H,2,14H2,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,24,23,18,25,19,22,17,4,8,5,7,12,3,20,6,21,16,10,14,9,11,15,13/E:(10,11)(12,13)/rA:25nCCCCCCCCNCOCOCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;d22;s23;s20d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19NO3 |
All Atoms: | 44 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8246 |
Area: | 560.806 |
Solvation: | -3.19553 |
Coulombic: | -43.453 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 333.38 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.86 |
LogP (Chemaxon): | 4.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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