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Chemical ID: 4157387
Chemical ID:
4157387
Name [?]:
cyclohexyl 2-[7-(4-methoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
COc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)OC4CCCCC4
InChi [?]:
InChI=1/C21H22N2O4S/c1-26-15-9-7-14(8-10-15)17-12-28-20-19(17)21(25)23(13-22-20)11-18(24)27-16-5-3-2-4-6-16/h7-10,12-13,16H,2-6,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,27,24,28,5,7,4,8,19,10,17,6,3,23,9,20,13,12,14,18,16,21,15,2,22,11/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCOCCCCCCCCSCCCONCNCCOOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;d20;s20;s22;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5708 |
Area: | 602.377 |
Solvation: | -4.4886 |
Coulombic: | -48.8587 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 398.476 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.49 |
LogP (Chemaxon): | 3.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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