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Chemical ID: 5284928
Chemical ID:
5284928
Name [?]:
None
SMILES [?]:
CCCc1c2c(c3c4c(c(ncn4)N(C)CCO)sc3n1)CCC2
InChi [?]:
InChI=1/C18H22N4OS/c1-3-5-13-11-6-4-7-12(11)14-15-16(24-18(14)21-13)17(20-10-19-15)22(2)8-9-23/h10,23H,3-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,23,3,24,22,16,17,12,5,6,4,7,8,9,10,20,13,11,21,14,18,19/rA:24cCCCCCCCCCCNCNNCCCOSCNCCC/rB:s1;s2;s3;s4;d5;s6;s7;s8;d9;s10;d11;d8s12;s10;s14;s14;s16;s17;s9;d7s19;d4s20;s6;s22;s5s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22N4OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.75841 |
Area: | 534.647 |
Solvation: | -3.60777 |
Coulombic: | -39.2177 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 342.46 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.81 |
LogP (Chemaxon): | 4.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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