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Chemical ID: 3966604
Chemical ID:
3966604
Name [?]:
None
SMILES [?]:
CCc1cc2c(s1)-n3c(nnc3CN=C2c4ccccc4Cl)C
InChi [?]:
InChI=1/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,2,18,19,17,20,4,13,9,3,16,5,21,12,15,6,22,14,10,11,8,7/rA:23nCCCCCCSNCNNCCNCCCCCCCClC/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s10;s8d11;s12;s13;s5d14;s15;s16;d17;s18;d19;d16s20;s21;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15ClN4S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4732 |
Area: | 504.104 |
Solvation: | -2.12941 |
Coulombic: | -18.0261 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 342.847 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.34 |
LogP (Chemaxon): | 2.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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