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Chemical ID: 5116772
Chemical ID:
5116772
Name [?]:
7-chloro-N-(2-methoxyethyl)-4-(p-tolyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-diene-8-carboxamide
SMILES [?]:
Cc1ccc(cc1)C2CC(n3c(c(c(n3)C(=O)NCCOC)Cl)N2)C(F)(F)F
InChi [?]:
InChI=1/C18H20ClF3N4O2/c1-10-3-5-11(6-4-10)12-9-13(18(20,21)22)26-16(24-12)14(19)15(25-26)17(27)23-7-8-28-2/h3-6,12-13,24H,7-9H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,22,3,7,4,6,19,20,9,2,5,8,10,13,14,12,16,25,23,26,27,28,18,24,15,11,17,21/E:(3,4)(5,6)(20,21,22)/rA:28cCCCCCCCCCCNCCCNCONCCOCClNCFFF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;s11d14;s14;d16;s16;s18;s19;s20;s21;s13;s8s12;s10;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20ClF3N4O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.1838 |
Area: | 606.927 |
Solvation: | -4.98937 |
Coulombic: | -65.8775 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 416.825 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.27 |
LogP (Chemaxon): | 2.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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