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Chemical ID: 7165580
Chemical ID:
7165580
Name [?]:
None
SMILES [?]:
Cc1c(sc2c1c3nc(nn3cn2)COc4ccccc4Cl)C
InChi [?]:
InChI=1/C16H13ClN4OS/c1-9-10(2)23-16-14(9)15-19-13(20-21(15)8-18-16)7-22-12-6-4-3-5-11(12)17/h3-6,8H,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,19,18,20,17,14,12,2,3,21,16,9,6,7,5,22,13,8,10,11,15,4/rA:23nCCCSCCCNCNNCNCOCCCCCCClC/rB:s1;d2;s3;s4;s2d5;s6;d7;s8;d9;s7s10;s11;s5d12;s9;s14;s15;s16;d17;s18;d19;d16s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13ClN4OS |
All Atoms: | 36 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2942 |
Area: | 532.607 |
Solvation: | -3.02094 |
Coulombic: | -26.5492 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 344.819 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.88 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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