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Chemical ID: 7211678
Chemical ID:
7211678
Name [?]:
None
SMILES [?]:
Cc1nc2c(c3c(s2)CC(CC3)C)c(=O)n1NC(=O)Cn4c(cc(n4)C(F)(F)F)C5CC5
InChi [?]:
InChI=1/C21H22F3N5O2S/c1-10-3-6-13-15(7-10)32-19-18(13)20(31)29(11(2)25-19)27-17(30)9-28-14(12-4-5-12)8-16(26-28)21(22,23)24/h8,10,12H,3-7,9H2,1-2H3,(H,27,30)
InChi Info:
AuxInfo=1/1/N:13,1,11,31,32,12,9,23,20,10,2,30,6,22,7,24,18,5,4,14,26,27,28,29,3,25,17,21,16,19,15,8/E:(4,5)(22,23,24)/rA:32cCCNCCCCSCCCCCCONNCOCNCCCNCFFFCCC/rB:s1;d2;s3;d4;s5;d6;s4s7;s7;s9;s10;s6s11;s10;s5;d14;s2s14;s16;s17;d18;s18;s20;s21;d22;s23;s21d24;s24;s26;s26;s26;s22;s30;s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22F3N5O2S |
All Atoms: | 54 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1852 |
Area: | 645.302 |
Solvation: | -4.94734 |
Coulombic: | -59.6903 |
Bond Count [?]
All: | 36 |
Single: | 29 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 465.493 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.71 |
LogP (Chemaxon): | 2.29 |
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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