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Chemical ID: 4736441
Chemical ID:
4736441
Name [?]:
4-[4-(1-adamantyl)thiazol-2-yl]benzaldehyde
SMILES [?]:
c1cc(ccc1C=O)c2nc(cs2)C34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C20H21NOS/c22-11-13-1-3-17(4-2-13)19-21-18(12-23-19)20-8-14-5-15(9-20)7-16(6-14)10-20/h1-4,11-12,14-16H,5-10H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,17,20,22,19,15,23,7,12,6,18,16,21,3,11,9,14,10,8,13/E:(1,2)(3,4)(5,6,7)(8,9,10)(14,15,16)/rA:23nCCCCCCCOCNCCSCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s3;d9;s10;d11;s9s12;s11;s14;s15;s16;s17;s14s18;s18;s20;s16s21;s14s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21NOS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2516 |
Area: | 505.096 |
Solvation: | -2.37584 |
Coulombic: | -15.2651 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 323.453 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.33 |
LogP (Chemaxon): | 5.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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