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Chemical ID: 4806001
Chemical ID:
4806001
Name [?]:
ethyl 2-[[9-(4-chlorophenyl)-3,8-dimethyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl]sulfanyl]-3-oxo-butanoate
SMILES [?]:
CCOC(=O)C(C(=O)C)Sc1cc(nc2n1nc(c2c3ccc(cc3)Cl)C)C
InChi [?]:
InChI=1/C20H20ClN3O3S/c1-5-27-20(26)18(13(4)25)28-16-10-11(2)22-19-17(12(3)23-24(16)19)14-6-8-15(21)9-7-14/h6-10,18H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,27,9,2,21,25,22,24,12,13,18,7,20,23,11,19,6,15,4,26,14,17,16,8,5,3,10/E:(6,7)(8,9)/rA:28cCCOCOCCOCSCCCNCNNCCCCCCCCClCC/rB:s1;s2;s3;d4;s4;s6;d7;s7;s6;s10;d11;s12;d13;s14;s11s15;s16;d17;d15s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20ClN3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1083 |
Area: | 617.803 |
Solvation: | -3.33682 |
Coulombic: | -37.4523 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 417.91 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.7 |
LogP (Chemaxon): | 4.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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