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Chemical ID: 6450052
Chemical ID:
6450052
Name [?]:
4-amino-9-(2,5-dimethyl-3-thienyl)-2-[3-(trifluoromethyl)phenyl]-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carbonitrile
SMILES [?]:
Cc1cc(c(s1)C)c2c3c([nH]n2)OC(=C(C3c4cccc(c4)C(F)(F)F)C#N)N
InChi [?]:
InChI=1/C20H15F3N4OS/c1-9-6-13(10(2)29-9)17-16-15(11-4-3-5-12(7-11)20(21,22)23)14(8-24)18(25)28-19(16)27-26-17/h3-7,15H,25H2,1-2H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,7,19,18,20,3,22,27,2,5,17,21,4,15,16,9,8,14,10,23,24,25,26,28,29,12,11,13,6/E:(21,22,23)/rA:29cCCCCCSCCCCNNOCCCCCCCCCCFFFCNN/rB:s1;d2;s3;d4;s2s5;s5;s4;s8;d9;s10;d8s11;s10;s13;d14;s9s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s23;s23;s15;t27;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15F3N4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.54033 |
Area: | 527.918 |
Solvation: | -3.65761 |
Coulombic: | -56.9874 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 416.421 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.31 |
LogP (Chemaxon): | 4.14 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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