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Chemical ID: 4896617
Chemical ID:
4896617
Name [?]:
None
SMILES [?]:
c1ccc(cc1)c2c3c(c4c5c(c(ncn5)N6CCNCC6)sc4n2)CCC3
InChi [?]:
InChI=1/C22H21N5S/c1-2-5-14(6-3-1)18-16-8-4-7-15(16)17-19-20(28-22(17)26-18)21(25-13-24-19)27-11-9-23-10-12-27/h1-3,5-6,13,23H,4,7-12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,27,3,5,26,28,19,21,18,22,15,4,9,8,10,7,11,12,13,24,20,16,14,25,17,23/E:(2,3)(5,6)(9,10)(11,12)/rA:28nCCCCCCCCCCCCCNCNNCCNCCSCNCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;s11;d12;s13;d14;d11s15;s13;s17;s18;s19;s20;s17s21;s12;d10s23;d7s24;s9;s26;s8s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.883 |
Area: | 565.246 |
Solvation: | -2.24816 |
Coulombic: | -33.6034 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 387.502 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.82 |
LogP (Chemaxon): | 5.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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