Chemical ID: 5296119

c1ccc(cc1)c2c3c(c4c5c(c(ncn5)N(CCO)CCO)sc4n2)CCC3
Chemical ID:
5296119
Name [?]:
None
SMILES [?]:
c1ccc(cc1)c2c3c(c4c5c(c(ncn5)N(CCO)CCO)sc4n2)CCC3
InChi [?]:
InChI=1/C22H22N4O2S/c27-11-9-26(10-12-28)21-20-19(23-13-24-21)17-15-7-4-8-16(15)18(25-22(17)29-20)14-5-2-1-3-6-14/h1-3,5-6,13,27-28H,4,7-12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,28,3,5,27,29,18,21,19,22,15,4,9,8,10,7,11,12,13,25,16,14,26,17,20,23,24/E:(2,3)(5,6)(9,10)(11,12)(27,28)/rA:29nCCCCCCCCCCCCCNCNNCCOCCOSCNCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;s11;d12;s13;d14;d11s15;s13;s17;s18;s19;s17;s21;s22;s12;d10s24;d7s25;s9;s27;s8s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H22N4O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:9.53969
Area:583.272
Solvation:-5.04212
Coulombic:-56.7476
Bond Count [?]
All:33
Single:24
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:406.502
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:3.0
LogP (Chemaxon):4.84

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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