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Chemical ID: 5771489
Chemical ID:
5771489
Name [?]:
None
SMILES [?]:
CCCn1c2ccccc2c3c1nc(nn3)SCC(=O)N4CCOCC4
InChi [?]:
InChI=1/C18H21N5O2S/c1-2-7-23-14-6-4-3-5-13(14)16-17(23)19-18(21-20-16)26-12-15(24)22-8-10-25-11-9-22/h3-6H,2,7-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,8,7,9,6,3,22,26,23,25,18,10,5,19,11,12,14,13,16,15,21,4,20,24,17/E:(8,9)(10,11)/rA:26nCCCNCCCCCCCCNCNNSCCONCCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s19;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21N5O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.616 |
Area: | 585.11 |
Solvation: | -4.0117 |
Coulombic: | -42.695 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 371.458 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.28 |
LogP (Chemaxon): | 2.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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