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Chemical ID: 7347445
Chemical ID:
7347445
Name [?]:
N-[5-(benzo[1,3]dioxol-5-ylmethyl)-4-methyl-thiazol-2-yl]adamantane-1-carboxamide
SMILES [?]:
Cc1c(sc(n1)NC(=O)C23CC4CC(C2)CC(C4)C3)Cc5ccc6c(c5)OCO6
InChi [?]:
InChI=1/C23H26N2O3S/c1-13-20(8-14-2-3-18-19(7-14)28-12-27-18)29-22(24-13)25-21(26)23-9-15-4-16(10-23)6-17(5-15)11-23/h2-3,7,15-17H,4-6,8-12H2,1H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,22,23,13,16,18,26,20,15,11,19,28,2,21,14,12,17,24,25,3,8,5,10,6,7,9,29,27,4/E:(4,5,6)(9,10,11)(15,16,17)/rA:29nCCCSCNNCOCCCCCCCCCCCCCCCCCOCO/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s8;s10;s11;s12;s13;s10s14;s14;s16;s12s17;s10s17;s3;s20;s21;d22;s23;d24;d21s25;s25;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O3S |
All Atoms: | 55 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5422 |
Area: | 594.616 |
Solvation: | -4.32323 |
Coulombic: | -42.56 |
Bond Count [?]
All: | 34 |
Single: | 28 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 410.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.49 |
LogP (Chemaxon): | 4.69 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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