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Chemical ID: 7165553
Chemical ID:
7165553
Name [?]:
None
SMILES [?]:
Cc1cc(cc(c1Cl)C)OCc2nc3c4c(c(sc4ncn3n2)C)C
InChi [?]:
InChI=1/C18H17ClN4OS/c1-9-5-13(6-10(2)16(9)19)24-7-14-21-17-15-11(3)12(4)25-18(15)20-8-23(17)22-14/h5-6,8H,7H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,9,25,24,3,5,11,21,2,6,16,17,4,12,15,7,14,19,8,20,13,23,22,10,18/E:(1,2)(5,6)(9,10)/rA:25nCCCCCCCClCOCCNCCCCSCNCNNCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;s12;d13;s14;s15;d16;s17;d15s18;s19;d20;s14s21;d12s22;s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17ClN4OS |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5805 |
Area: | 574.598 |
Solvation: | -2.78441 |
Coulombic: | -26.0909 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 372.873 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.33 |
LogP (Chemaxon): | 5.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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