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Chemical ID: 7493962
Chemical ID:
7493962
Name [?]:
phenethyl 4-[[2-(4-chlorophenoxy)acetyl]aminothiocarbamoylamino]-4-oxo-butanoate
SMILES [?]:
c1ccc(cc1)CCOC(=O)CCC(=O)NC(=S)NNC(=O)COc2ccc(cc2)Cl
InChi [?]:
InChI=1/C21H22ClN3O5S/c22-16-6-8-17(9-7-16)30-14-19(27)24-25-21(31)23-18(26)10-11-20(28)29-13-12-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,24,27)(H2,23,25,26,31)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,27,29,26,30,13,12,7,8,23,4,28,25,14,21,10,17,31,16,20,19,15,22,11,9,24,18/E:(2,3)(4,5)(6,7)(8,9)/rA:31nCCCCCCCCOCOCCCONCSNNCOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;d17;s17;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22ClN3O5S |
All Atoms: | 53 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6476 |
Area: | 752.51 |
Solvation: | -7.16511 |
Coulombic: | -72.0756 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 463.935 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 3.3 |
LogP (Chemaxon): | 2.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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