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Chemical ID: 5293894
Chemical ID:
5293894
Name [?]:
None
SMILES [?]:
CCCc1nc2c3cc4c(nc3sc2c(=O)n1CCOC)CC(OC4)(C)C
InChi [?]:
InChI=1/C20H25N3O3S/c1-5-6-15-22-16-13-9-12-11-26-20(2,3)10-14(12)21-18(13)27-17(16)19(24)23(15)7-8-25-4/h9H,5-8,10-11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,27,21,2,3,18,19,8,22,25,9,7,10,4,6,14,12,15,23,11,5,17,16,20,24,13/E:(2,3)/rA:27nCCCCNCCCCCNCSCCONCCOCCCOCCC/rB:s1;s2;s3;d4;s5;s6;s7;d8;s9;d10;d7s11;s12;d6s13;s14;d15;s4s15;s17;s18;s19;s20;s10;s22;s23;s9s24;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25N3O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4132 |
Area: | 584.755 |
Solvation: | -4.20562 |
Coulombic: | -43.0592 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 387.497 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.75 |
LogP (Chemaxon): | 2.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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