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Chemical ID: 6926981
Chemical ID:
6926981
Name [?]:
6-(1-adamantyl)-2-(2-benzo[1,3]dioxol-5-yl-2-oxo-ethyl)sulfanyl-pyridine-3-carbonitrile
SMILES [?]:
c1cc2c(cc1C(=O)CSc3c(ccc(n3)C45CC6CC(C4)CC(C6)C5)C#N)OCO2
InChi [?]:
InChI=1/C25H24N2O3S/c26-12-19-2-4-23(25-9-15-5-16(10-25)7-17(6-15)11-25)27-24(19)31-13-20(28)18-1-3-21-22(8-18)30-14-29-21/h1-4,8,15-17H,5-7,9-11,13-14H2
InChi Info:
AuxInfo=1/0/N:1,13,2,14,20,23,25,5,22,18,26,27,9,30,21,19,24,6,12,7,3,4,15,11,17,28,16,8,31,29,10/E:(5,6,7)(9,10,11)(15,16,17)/rA:31nCCCCCCCOCSCCCCCNCCCCCCCCCCCNOCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s18;s19;s20;s17s21;s21;s23;s19s24;s17s24;s12;t27;s4;s29;s3s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24N2O3S |
All Atoms: | 55 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1612 |
Area: | 628.182 |
Solvation: | -4.54335 |
Coulombic: | -33.9084 |
Bond Count [?]
All: | 36 |
Single: | 28 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 432.536 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.41 |
LogP (Chemaxon): | 5.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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