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Chemical ID: 6138966
Chemical ID:
6138966
Name [?]:
None
SMILES [?]:
CCOC(=O)c1ccc(cc1)NC(=O)CSc2nnc3n2c4ccccc4c(c3)C
InChi [?]:
InChI=1/C22H20N4O3S/c1-3-29-21(28)15-8-10-16(11-9-15)23-20(27)13-30-22-25-24-19-12-14(2)17-6-4-5-7-18(17)26(19)22/h4-12H,3,13H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,30,2,25,24,26,23,7,11,8,10,29,15,28,6,9,27,22,20,13,4,17,12,19,18,21,14,5,3,16/E:(8,9)(10,11)/rA:30nCCOCOCCCCCCNCOCSCNNCNCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s18;d19;s17s20;s21;s22;d23;s24;d25;d22s26;s27;s20d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20N4O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7454 |
Area: | 653.41 |
Solvation: | -3.58987 |
Coulombic: | -52.8491 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 420.485 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.06 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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