Chemical ID: 4591161

CN1C2CCC1C3C(C(C(=C(C3=C2)C#N)N)(C#N)C#N)c4cccc(c4)F
Chemical ID:
4591161
Name [?]:
None
SMILES [?]:
CN1C2CCC1C3C(C(C(=C(C3=C2)C#N)N)(C#N)C#N)c4cccc(c4)F
InChi [?]:
InChI=1/C21H18FN5/c1-27-14-5-6-17(27)18-15(8-14)16(9-23)20(26)21(10-24,11-25)19(18)12-3-2-4-13(22)7-12/h2-4,7-8,14,17-19H,5-6,26H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,4,5,26,13,14,17,19,21,25,3,12,11,6,7,8,10,9,27,15,18,20,16,2/E:(10,11)(24,25)/rA:27cCNCCCCCCCCCCCCNNCNCNCCCCCCF/rB:s1;s2;s3;s4;s2s5;s6;s7;s8;s9;d10;s7s11;s3d12;s11;t14;s10;s9;t17;s9;t19;s8;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18FN5
All Atoms:27
Heavy Atoms:27
Chiral Atoms:5
ZAP Information [?]
Total:9.51207
Area:524.861
Solvation:-3.60946
Coulombic:-35.0499
Bond Count [?]
All:30
Single:22
Double:5
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:359.4
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:2.54
LogP (Chemaxon):1.41

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Descriptor Annotations

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