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Chemical ID: 7493981
Chemical ID:
7493981
Name [?]:
phenethyl 4-[3-[(3-chloro-2-methyl-phenyl)carbamoyl]propanoylaminothiocarbamoylamino]-4-oxo-butanoate
SMILES [?]:
Cc1c(cccc1Cl)NC(=O)CCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2
InChi [?]:
InChI=1/C24H27ClN4O5S/c1-16-18(25)8-5-9-19(16)26-20(30)10-11-22(32)28-29-24(35)27-21(31)12-13-23(33)34-15-14-17-6-3-2-4-7-17/h2-9H,10-15H2,1H3,(H,26,30)(H,28,32)(H2,27,29,31,35)
InChi Info:
AuxInfo=1/1/N:1,33,32,34,5,31,35,6,4,12,13,23,24,29,28,2,30,7,3,10,21,14,25,18,8,9,20,16,17,11,22,15,26,27,19/E:(3,4)(6,7)/rA:35nCCCCCCCClNCOCCCONNCSNCOCCCOOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s10;s12;s13;d14;s14;s16;s17;d18;s18;s20;d21;s21;s23;s24;d25;s25;s27;s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27ClN4O5S |
All Atoms: | 62 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.7361 |
Area: | 826.54 |
Solvation: | -5.92745 |
Coulombic: | -83.7649 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 17 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 519.014 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 9 |
XLogP: | 2.85 |
LogP (Chemaxon): | 2.57 |
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.
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