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Chemical ID: 4894927
Chemical ID:
4894927
Name [?]:
None
SMILES [?]:
CSc1nc2c3c4c(c(nc3sc2c(n1)N5CCNCC5)c6ccccc6)CCC4
InChi [?]:
InChI=1/C23H23N5S2/c1-29-23-26-19-17-15-8-5-9-16(15)18(14-6-3-2-4-7-14)25-22(17)30-20(19)21(27-23)28-12-10-24-11-13-28/h2-4,6-7,24H,5,8-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,24,26,29,23,27,30,28,18,20,17,21,22,7,8,6,9,5,13,14,11,3,19,10,4,15,16,2,12/E:(3,4)(6,7)(10,11)(12,13)/rA:30nCSCNCCCCCNCSCCNNCCNCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s11;s5s12;d13;d3s14;s14;s16;s17;s18;s19;s16s20;s9;s22;d23;s24;d25;d22s26;s8;s28;s7s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23N5S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1866 |
Area: | 611.946 |
Solvation: | -2.11203 |
Coulombic: | -35.666 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 433.594 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.65 |
LogP (Chemaxon): | 6.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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