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Chemical ID: 4588951
Chemical ID:
4588951
Name [?]:
None
SMILES [?]:
CC(C)(C)C(=O)C1C(C(C2N1C=Cc3c2cccc3)(C#N)C#N)c4ccccc4F
InChi [?]:
InChI=1/C25H22FN3O/c1-24(2,3)23(30)21-20(18-10-6-7-11-19(18)26)25(14-27,15-28)22-17-9-5-4-8-16(17)12-13-29(21)22/h4-13,20-22H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,18,17,26,27,19,16,25,28,13,12,20,22,14,15,24,29,8,7,10,5,2,9,30,21,23,11,6/E:(1,2,3)(14,15)(27,28)/rA:30cCCCCCOCCCCNCCCCCCCCCNCNCCCCCCF/rB:s1;s2;s2;s2;d5;s5;s7;s8;s9;s7s10;s11;d12;s13;s10s14;d15;s16;d17;d14s18;s9;t20;s9;t22;s8;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22FN3O |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.96289 |
Area: | 556.534 |
Solvation: | -3.95047 |
Coulombic: | -26.5867 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 399.46 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.58 |
LogP (Chemaxon): | 6.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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