Chemical ID: 6926981

c1cc2c(cc1C(=O)CSc3c(ccc(n3)C45CC6CC(C4)CC(C6)C5)C#N)OCO2
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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