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Chemical ID: 7723931
Chemical ID:
7723931
Name [?]:
None
SMILES [?]:
CCOc1cccc2c1n(c(=NC(=O)c3ccc(c(c3)OC)OC)s2)CC#C
InChi [?]:
InChI=1/C21H20N2O4S/c1-5-12-23-19-16(27-6-2)8-7-9-18(19)28-21(23)22-20(24)14-10-11-15(25-3)17(13-14)26-4/h1,7-11,13H,6,12H2,2-4H3
InChi Info:
AuxInfo=1/0/N:28,1,24,22,27,2,6,5,7,16,17,26,20,15,18,4,19,8,9,13,11,12,10,14,23,21,3,25/rA:28nCCOCCCCCCNCNCOCCCCCCOCOCSCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s8s11;s10;s26;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O4S |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 9.02528 |
Area: | 612.174 |
Solvation: | -6.27906 |
Coulombic: | -48.125 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 8 |
Rotors: | 7 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.01 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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