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Chemical ID: 5777738
Chemical ID:
5777738
Name [?]:
4-amino-9-phenyl-2-[4-(trifluoromethyl)phenyl]-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carbonitrile
SMILES [?]:
c1ccc(cc1)c2c3c([nH]n2)OC(=C(C3c4ccc(cc4)C(F)(F)F)C#N)N
InChi [?]:
InChI=1/C20H13F3N4O/c21-20(22,23)13-8-6-11(7-9-13)15-14(10-24)18(25)28-19-16(15)17(26-27-19)12-4-2-1-3-5-12/h1-9,15H,25H2,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,17,21,18,20,26,16,4,19,14,15,8,7,13,9,22,23,24,25,27,28,11,10,12/E:(2,3)(4,5)(6,7)(8,9)(21,22,23)/rA:28cCCCCCCCCCNNOCCCCCCCCCCFFFCNN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s9;s12;d13;s8s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s22;s22;s14;t26;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H13F3N4O |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.18635 |
Area: | 512.595 |
Solvation: | -3.62851 |
Coulombic: | -58.2002 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 382.339 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 5.25 |
LogP (Chemaxon): | 4.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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