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Chemical ID: 4789718
Chemical ID:
4789718
Name [?]:
None
SMILES [?]:
CCCCc1c2c(c3c4c(c(ncn4)N(CCO)CCO)sc3n1)CCC2
InChi [?]:
InChI=1/C20H26N4O2S/c1-2-3-7-15-13-5-4-6-14(13)16-17-18(27-20(16)23-15)19(22-12-21-17)24(8-10-25)9-11-26/h12,25-26H,2-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,26,27,25,4,16,19,17,20,13,6,7,5,8,9,10,11,23,14,12,24,15,18,21,22/E:(8,9)(10,11)(25,26)/rA:27nCCCCCCCCCCCNCNNCCOCCOSCNCCC/rB:s1;s2;s3;s4;s5;d6;s7;s8;s9;d10;s11;d12;d9s13;s11;s15;s16;s17;s15;s19;s20;s10;d8s22;d5s23;s7;s25;s6s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H26N4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.66492 |
Area: | 580.758 |
Solvation: | -4.85403 |
Coulombic: | -55.3931 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 386.512 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.67 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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