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Chemical ID: 6877138
Chemical ID:
6877138
Name [?]:
cyclohexyl 2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
COc1ccc(cc1OC)c2csc3c2c(=O)n(cn3)CC(=O)OC4CCCCC4
InChi [?]:
InChI=1/C22H24N2O5S/c1-27-17-9-8-14(10-18(17)28-2)16-12-30-21-20(16)22(26)24(13-23-21)11-19(25)29-15-6-4-3-5-7-15/h8-10,12-13,15H,3-7,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,28,27,29,26,30,5,4,7,21,12,19,6,25,11,3,8,22,15,14,16,20,18,23,17,2,9,24,13/E:(4,5)(6,7)/rA:30nCOCCCCCCOCCCSCCCONCNCCOOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;s11d14;s15;d16;s16;s18;s14d19;s18;s21;d22;s22;s24;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N2O5S |
All Atoms: | 54 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.53171 |
Area: | 639.726 |
Solvation: | -6.46144 |
Coulombic: | -55.1127 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 428.502 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.14 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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