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Chemical ID: 4837533
Chemical ID:
4837533
Name [?]:
None
SMILES [?]:
CCN(CC)CCCNc1cc(c(c2n1c3ccccc3n2)C#N)C(F)(F)F
InChi [?]:
InChI=1/C20H22F3N5/c1-3-27(4-2)11-7-10-25-18-12-15(20(21,22)23)14(13-24)19-26-16-8-5-6-9-17(16)28(18)19/h5-6,8-9,12,25H,3-4,7,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,19,18,7,20,17,8,6,11,23,13,12,21,16,10,14,25,26,27,28,24,9,22,3,15/E:(1,2)(3,4)(21,22,23)/rA:28nCCNCCCCCNCCCCCNCCCCCCNCNCFFF/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s11;d12;s13;s10s14;s15;s16;d17;s18;d19;d16s20;d14s21;s13;t23;s12;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22F3N5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6704 |
Area: | 599.608 |
Solvation: | -3.31982 |
Coulombic: | -48.8397 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 389.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.71 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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