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Chemical ID: 4089873
Chemical ID:
4089873
Name [?]:
None
SMILES [?]:
CCc1ccc2c(c1)C3(C(=O)N2)NN=C(S3)c4ccc(cc4)C
InChi [?]:
InChI=1/C18H17N3OS/c1-3-12-6-9-15-14(10-12)18(17(22)19-15)21-20-16(23-18)13-7-4-11(2)5-8-13/h4-10,21H,3H2,1-2H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,23,2,19,21,4,18,22,5,8,20,3,17,7,6,15,10,9,12,14,13,11,16/E:(4,5)(7,8)/rA:23cCCCCCCCCCCONNNCSCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s6s10;s9;s13;d14;s9s15;s15;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N3OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8759 |
Area: | 522.043 |
Solvation: | -2.1752 |
Coulombic: | -36.3351 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 323.413 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.52 |
LogP (Chemaxon): | 5.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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