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Chemical ID: 5607317
Chemical ID:
5607317
Name [?]:
(8-carbamoyl-6-thiabicyclo[3.3.0]octa-7,9-dien-7-yl)carbamoylmethyl 3-cyclohexylpropanoate
SMILES [?]:
C1CCC(CC1)CCC(=O)OCC(=O)Nc2c(c3c(s2)CCC3)C(=O)N
InChi [?]:
InChI=1/C19H26N2O4S/c20-18(24)17-13-7-4-8-14(13)26-19(17)21-15(22)11-25-16(23)10-9-12-5-2-1-3-6-12/h12H,1-11H2,(H2,20,24)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,22,3,5,23,21,7,8,12,4,18,19,13,9,17,24,16,26,15,14,10,25,11,20/E:(2,3)(5,6)/rA:26nCCCCCCCCCOOCCONCCCCSCCCCON/rB:s1;s2;s3;s4;s1s5;s4;s7;s8;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;s16s19;s19;s21;s18s22;s17;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H26N2O4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0174 |
Area: | 615.315 |
Solvation: | -4.36543 |
Coulombic: | -64.2283 |
Bond Count [?]
All: | 28 |
Single: | 23 |
Double: | 5 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 378.487 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 2.71 |
LogP (Chemaxon): | 2.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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