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Chemical ID: 5296119
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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