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Chemical ID: 6898018
Chemical ID:
6898018
Name [?]:
isobutyl 7-methyl-4-[1-(o-tolylcarbamoyl)ethyl]-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate
SMILES [?]:
Cc1ccccc1NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C(=O)OCC(C)C)C
InChi [?]:
InChI=1/C22H25N3O4S/c1-12(2)10-29-22(28)18-14(4)17-20(30-18)23-11-25(21(17)27)15(5)19(26)24-16-9-7-6-8-13(16)3/h6-9,11-12,15H,10H2,1-5H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:28,29,1,30,12,4,5,3,6,26,14,27,2,20,11,7,17,21,9,16,18,23,15,8,13,10,19,24,25,22/E:(1,2)/rA:30cCCCCCCCNCOCCNCNCCCOCCSCOOCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s11;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;d23;s23;s25;s26;s27;s27;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N3O4S |
All Atoms: | 55 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.966 |
Area: | 660.124 |
Solvation: | -3.53705 |
Coulombic: | -63.4327 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 427.518 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.43 |
LogP (Chemaxon): | 3.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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