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Chemical ID: 4597307
Chemical ID:
4597307
Name [?]:
9-amino-N,N-diethyl-4-methyl-2-(trifluoromethyl)-7-thia-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide
SMILES [?]:
CCN(CC)C(=O)c1c(c2c(cc(nc2s1)C)C(F)(F)F)N
InChi [?]:
InChI=1/C14H16F3N3OS/c1-4-20(5-2)13(21)11-10(18)9-8(14(15,16)17)6-7(3)19-12(9)22-11/h6H,4-5,18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,17,2,4,12,13,11,10,9,8,15,6,18,19,20,21,22,14,3,7,16/E:(1,2)(4,5)(15,16,17)/rA:22nCCNCCCOCCCCCCNCSCCFFFN/rB:s1;s2;s3;s4;s3;d6;s6;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s13;s11;s18;s18;s18;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16F3N3OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.0867 |
Area: | 463.584 |
Solvation: | -2.5029 |
Coulombic: | -56.8741 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 331.358 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.79 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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