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Chemical ID: 4807002
Chemical ID:
4807002
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CNc2nc3c(c4c(s3)CCC4)c5n2ncn5
InChi [?]:
InChI=1/C17H15N5S/c1-2-5-11(6-3-1)9-18-17-21-16-14(15-19-10-20-22(15)17)12-7-4-8-13(12)23-16/h1-3,5-6,10H,4,7-9H2,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,17,3,5,18,16,7,22,4,13,14,12,19,11,9,8,23,21,10,20,15/E:(2,3)(5,6)/rA:23nCCCCCCCNCNCCCCSCCCCNNCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;s12;d13;s11s14;s14;s16;s13s17;s12;s9s19;s20;d21;d19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N5S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9737 |
Area: | 511.971 |
Solvation: | -1.82553 |
Coulombic: | -31.6767 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 321.401 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 1.96 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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