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Chemical ID: 4490301
Chemical ID:
4490301
Name [?]:
None
SMILES [?]:
CCc1nc2c(c3c(s2)COC(C3)(C)C)c4n1c(nn4)Cc5ccccc5
InChi [?]:
InChI=1/C21H22N4OS/c1-4-16-22-20-18(14-11-21(2,3)26-12-15(14)27-20)19-24-23-17(25(16)19)10-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,15,2,25,24,26,23,27,21,13,10,22,7,8,3,18,6,16,5,12,4,19,20,17,11,9/E:(2,3)(6,7)(8,9)/rA:27nCCCNCCCCSCOCCCCCNCNNCCCCCCC/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;s8;s10;s11;s7s12;s12;s12;s6;s3s16;s17;d18;d16s19;s18;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0467 |
Area: | 564.192 |
Solvation: | -3.05814 |
Coulombic: | -25.3944 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 378.492 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.15 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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