Chemical ID: 4588951

CC(C)(C)C(=O)C1C(C(C2N1C=Cc3c2cccc3)(C#N)C#N)c4ccccc4F
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

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Descriptor Annotations

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