Chemical ID: 5284928

CCCc1c2c(c3c4c(c(ncn4)N(C)CCO)sc3n1)CCC2
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

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Experimental Annotations

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Descriptor Annotations

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