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Chemical ID: 6892082
Chemical ID:
6892082
Name [?]:
(3-chlorophenyl)carbamoylmethyl 4-hexoxybenzoate
SMILES [?]:
CCCCCCOc1ccc(cc1)C(=O)OCC(=O)Nc2cccc(c2)Cl
InChi [?]:
InChI=1/C21H24ClNO4/c1-2-3-4-5-13-26-19-11-9-16(10-12-19)21(25)27-15-20(24)23-18-8-6-7-17(22)14-18/h6-12,14H,2-5,13,15H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,5,23,24,22,10,12,9,13,6,26,17,11,25,21,8,18,14,27,20,19,15,7,16/E:(9,10)(11,12)/rA:27nCCCCCCOCCCCCCCOOCCONCCCCCCCl/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;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24ClNO4 |
All Atoms: | 51 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3271 |
Area: | 668.617 |
Solvation: | -4.38836 |
Coulombic: | -50.0952 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 389.872 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.72 |
LogP (Chemaxon): | 4.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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