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Chemical ID: 4092369
Chemical ID:
4092369
Name [?]:
None
SMILES [?]:
Cc1cc(c(n1C)C)C=c2c(=O)n3c4ccccc4nc3s2
InChi [?]:
InChI=1/C17H15N3OS/c1-10-8-12(11(2)19(10)3)9-15-16(21)20-14-7-5-4-6-13(14)18-17(20)22-15/h4-9H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,7,17,16,18,15,3,9,2,5,4,19,14,10,11,21,20,6,13,12,22/rA:22nCCCCCNCCCCCONCCCCCCNCS/rB:s1;d2;s3;d4;s2s5;s6;s5;s4;w9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s13d20;s10s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N3OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1091 |
Area: | 488.016 |
Solvation: | -2.09131 |
Coulombic: | -28.6041 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 309.387 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.27 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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