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Chemical ID: 4154663
Chemical ID:
4154663
Name [?]:
4-benzyl-7,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
Cc1c(sc2c1c(=O)n(cn2)Cc3ccccc3)C
InChi [?]:
InChI=1/C15H14N2OS/c1-10-11(2)19-14-13(10)15(18)17(9-16-14)8-12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,16,15,17,14,18,12,10,2,3,13,6,5,7,11,9,8,4/E:(4,5)(6,7)/rA:19nCCCSCCCONCNCCCCCCCC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s9;s12;s13;d14;s15;d16;d13s17;s3;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14N2OS |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.26379 |
Area: | 441.227 |
Solvation: | -1.76688 |
Coulombic: | -23.9222 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 270.351 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.89 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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