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Chemical ID: 5609177
Chemical ID:
5609177
Name [?]:
(8-carbamoyl-6-thiabicyclo[3.3.0]octa-7,9-dien-7-yl)carbamoylmethyl cyclohexanecarboxylate
SMILES [?]:
C1CCC(CC1)C(=O)OCC(=O)Nc2c(c3c(s2)CCC3)C(=O)N
InChi [?]:
InChI=1/C17H22N2O4S/c18-15(21)14-11-7-4-8-12(11)24-16(14)19-13(20)9-23-17(22)10-5-2-1-3-6-10/h10H,1-9H2,(H2,18,21)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,20,3,5,21,19,10,4,16,17,11,15,22,14,7,24,13,12,23,8,9,18/E:(2,3)(5,6)/rA:24nCCCCCCCOOCCONCCCCSCCCCON/rB:s1;s2;s3;s4;s1s5;s4;d7;s7;s9;s10;d11;s11;s13;d14;s15;d16;s14s17;s17;s19;s16s20;s15;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N2O4S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.83143 |
Area: | 562.977 |
Solvation: | -4.243 |
Coulombic: | -64.2264 |
Bond Count [?]
All: | 26 |
Single: | 21 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 350.434 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 1.36 |
LogP (Chemaxon): | 2.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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