Chemical ID: 6457631

CC(C)CCOc1ccc(cc1)c2[nH]c(=O)c3c4c(sc3n2)CCCC4
Chemical ID:
6457631
Name [?]:
None
SMILES [?]:
CC(C)CCOc1ccc(cc1)c2[nH]c(=O)c3c4c(sc3n2)CCCC4
InChi [?]:
InChI=1/C21H24N2O2S/c1-13(2)11-12-25-15-9-7-14(8-10-15)19-22-20(24)18-16-5-3-4-6-17(16)26-21(18)23-19/h7-10,13H,3-6,11-12H2,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,3,25,24,26,23,9,11,8,12,4,5,2,10,7,18,19,17,13,15,21,14,22,16,6,20/E:(1,2)(7,8)(9,10)/rA:26nCCCCCOCCCCCCCNCOCCCSCNCCCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;s14;d15;s15;s17;d18;s19;d17s20;d13s21;s19;s23;s24;s18s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24N2O2S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:12.0954
Area:589.89
Solvation:-2.65187
Coulombic:-36.583
Bond Count [?]
All:29
Single:22
Double:7
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:368.494
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.14
LogP (Chemaxon):5.12

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Experimental Annotations

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Descriptor Annotations

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