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Chemical ID: 7493985
Chemical ID:
7493985
Name [?]:
phenethyl 4-[[2-(2-methylphenoxy)acetyl]aminothiocarbamoylamino]-4-oxo-butanoate
SMILES [?]:
Cc1ccccc1OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2
InChi [?]:
InChI=1/C22H25N3O5S/c1-16-7-5-6-10-18(16)30-15-20(27)24-25-22(31)23-19(26)11-12-21(28)29-14-13-17-8-3-2-4-9-17/h2-10H,11-15H2,1H3,(H,24,27)(H2,23,25,26,31)
InChi Info:
AuxInfo=1/1/N:1,29,28,30,4,5,3,27,31,6,19,20,25,24,9,2,26,7,17,10,21,14,16,12,13,18,11,22,23,8,15/E:(3,4)(8,9)/rA:31nCCCCCCCOCCONNCSNCOCCCOOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;d17;s17;s19;s20;d21;s21;s23;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N3O5S |
All Atoms: | 56 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3512 |
Area: | 736.032 |
Solvation: | -7.04962 |
Coulombic: | -72.2121 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 443.517 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 2.9 |
LogP (Chemaxon): | 2.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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