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Chemical ID: 7727418
Chemical ID:
7727418
Name [?]:
None
SMILES [?]:
CCn1c(=O)c2c(nc1SCC(=O)Nc3ccc4c(c3)OCCO4)CCS2
InChi [?]:
InChI=1/C18H19N3O4S2/c1-2-21-17(23)16-12(5-8-26-16)20-18(21)27-10-15(22)19-11-3-4-13-14(9-11)25-7-6-24-13/h3-4,9H,2,5-8,10H2,1H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,2,16,17,25,23,22,26,20,11,15,7,18,19,12,6,4,9,14,8,3,13,5,24,21,27,10/rA:27nCCNCOCCNCSCCONCCCCCCOCCOCCS/rB:s1;s2;s3;d4;s4;d6;s7;s3d8;s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;s7;s25;s6s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3O4S2 |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.0562 |
Area: | 599.934 |
Solvation: | -4.94216 |
Coulombic: | -58.318 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 6 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 1.21 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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