Chemical ID: 3887619

COc1ccc(cc1)C2=NCC(=O)N(c3c2c4c(s3)CCCC4)CCN5CCCCC5
Chemical ID:
3887619
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)C2=NCC(=O)N(c3c2c4c(s3)CCCC4)CCN5CCCCC5
InChi [?]:
InChI=1/C25H31N3O2S/c1-30-19-11-9-18(10-12-19)24-23-20-7-3-4-8-21(20)31-25(23)28(22(29)17-26-24)16-15-27-13-5-2-6-14-27/h9-12H,2-8,13-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,29,22,21,28,30,23,20,5,7,4,8,27,31,25,24,11,6,3,17,18,12,16,9,15,10,26,14,13,2,19/E:(5,6)(9,10)(11,12)(13,14)/rA:31nCOCCCCCCCNCCONCCCCSCCCCCCNCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;d12;s12;s14;s9d15;s16;d17;s15s18;s18;s20;s21;s17s22;s14;s24;s25;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H31N3O2S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.0444
Area:635.084
Solvation:-3.83268
Coulombic:-36.0246
Bond Count [?]
All:35
Single:28
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:437.599
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:2.65
LogP (Chemaxon):3.36

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Descriptor Annotations

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