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Chemical ID: 6883687
Chemical ID:
6883687
Name [?]:
(3-chloro-2-methyl-phenyl)carbamoylmethyl 4-hexoxybenzoate
SMILES [?]:
CCCCCCOc1ccc(cc1)C(=O)OCC(=O)Nc2cccc(c2C)Cl
InChi [?]:
InChI=1/C22H26ClNO4/c1-3-4-5-6-14-27-18-12-10-17(11-13-18)22(26)28-15-21(25)24-20-9-7-8-19(23)16(20)2/h7-13H,3-6,14-15H2,1-2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,27,2,3,4,5,23,24,22,10,12,9,13,6,17,26,11,8,25,21,18,14,28,20,19,15,7,16/E:(10,11)(12,13)/rA:28nCCCCCCOCCCCCCCOOCCONCCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26ClNO4 |
All Atoms: | 54 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8225 |
Area: | 684.217 |
Solvation: | -4.28296 |
Coulombic: | -50.2332 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 403.899 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.95 |
LogP (Chemaxon): | 4.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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