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Chemical ID: 5495392
Chemical ID:
5495392
Name [?]:
(2-cyanophenyl)carbamoylmethyl 4-isobutoxybenzoate
SMILES [?]:
CC(C)COc1ccc(cc1)C(=O)OCC(=O)Nc2ccccc2C#N
InChi [?]:
InChI=1/C20H20N2O4/c1-14(2)12-25-17-9-7-15(8-10-17)20(24)26-13-19(23)22-18-6-4-3-5-16(18)11-21/h3-10,14H,12-13H2,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,22,21,23,20,8,10,7,11,25,4,15,2,9,24,6,19,16,12,26,18,17,13,5,14/E:(1,2)(7,8)(9,10)/rA:26nCCCCOCCCCCCCOOCCONCCCCCCCN/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8078 |
Area: | 609.791 |
Solvation: | -4.43701 |
Coulombic: | -52.7612 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 352.384 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.84 |
LogP (Chemaxon): | 3.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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