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Chemical ID: 7657039
Chemical ID:
7657039
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CCC(=O)Nc2nnc(s2)c3ccccc3
InChi [?]:
InChI=1/C17H15N3OS/c21-15(12-11-13-7-3-1-4-8-13)18-17-20-19-16(22-17)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,20,21)
InChi Info:
AuxInfo=1/1/N:1,20,2,6,19,21,3,5,18,22,7,8,4,17,9,15,12,11,14,13,10,16/E:(3,4)(5,6)(7,8)(9,10)/rA:22nCCCCCCCCCONCNNCSCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N3OS |
All Atoms: | 37 |
Heavy Atoms: | 22 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.2734 |
Area: | 530.137 |
Solvation: | -2.98002 |
Coulombic: | -27.2368 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 6 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.16 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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