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Chemical ID: 7436928
Chemical ID:
7436928
Name [?]:
None
SMILES [?]:
c1cc(cc(c1)F)N2C3=C(C(=O)CCC3)C4(c5cc(ccc5NC4=O)F)C(=C2N)C#N
InChi [?]:
InChI=1/C23H16F2N4O2/c24-12-3-1-4-14(9-12)29-18-5-2-6-19(30)20(18)23(16(11-26)21(29)27)15-10-13(25)7-8-17(15)28-22(23)31/h1,3-4,7-10H,2,5-6,27H2,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,14,6,2,15,13,20,21,4,18,30,5,19,3,17,27,22,9,11,10,28,24,16,7,26,31,29,23,8,12,25/rA:31cCCCCCCFNCCCOCCCCCCCCCCNCOFCCNCN/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s10;d11;s11;s13;s9s14;s10;s16;s17;d18;s19;d20;d17s21;s22;s16s23;d24;s19;s16;s8d27;s28;s27;t30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16F2N4O2 |
All Atoms: | 47 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.66912 |
Area: | 552.138 |
Solvation: | -5.13434 |
Coulombic: | -59.16 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 10 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 418.396 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 3.21 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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