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Chemical ID: 5605958
Chemical ID:
5605958
Name [?]:
(2-carbamoyl-4-thiabicyclo[3.3.0]octa-2,9-dien-3-yl)carbamoylmethyl adamantane-1-carboxylate
SMILES [?]:
C1Cc2c(sc(c2C(=O)N)NC(=O)COC(=O)C34CC5CC(C3)CC(C5)C4)C1
InChi [?]:
InChI=1/C21H26N2O4S/c22-18(25)17-14-2-1-3-15(14)28-19(17)23-16(24)10-27-20(26)21-7-11-4-12(8-21)6-13(5-11)9-21/h11-13H,1-10H2,(H2,22,25)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,28,21,24,26,23,19,27,14,22,20,25,3,4,12,7,8,6,16,18,10,11,13,9,17,15,5/E:(4,5,6)(7,8,9)(11,12,13)/rA:28nCCCCSCCCONNCOCOCOCCCCCCCCCCC/rB:s1;s2;d3;s4;s5;s3d6;s7;d8;s8;s6;s11;d12;s12;s14;s15;d16;s16;s18;s19;s20;s21;s18s22;s22;s24;s20s25;s18s25;s1s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7195 |
Area: | 595.806 |
Solvation: | -4.17568 |
Coulombic: | -64.9706 |
Bond Count [?]
All: | 32 |
Single: | 27 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 402.508 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 2.4 |
LogP (Chemaxon): | 2.79 |
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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