Chemical ID: 4597307

CCN(CC)C(=O)c1c(c2c(cc(nc2s1)C)C(F)(F)F)N
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

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Descriptor Annotations

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