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Chemical ID: 7436054
Chemical ID:
7436054
Name [?]:
None
SMILES [?]:
CC1(CC2=C(C(=O)C1)C3(c4ccccc4NC3=O)C(=C(N2c5cccc(c5)F)N)C#N)C
InChi [?]:
InChI=1/C25H21FN4O2/c1-24(2)11-19-21(20(31)12-24)25(16-8-3-4-9-18(16)29-23(25)32)17(13-27)22(28)30(19)15-7-5-6-14(26)10-15/h3-10H,11-12,28H2,1-2H3,(H,29,32)
InChi Info:
AuxInfo=1/1/N:1,32,12,13,24,25,23,11,14,27,3,8,30,26,22,10,19,15,4,6,5,20,17,2,9,28,31,29,16,21,7,18/E:(1,2)/rA:32cCCCCCCOCCCCCCCCNCOCCNCCCCCCFNCNC/rB:s1;s2;s3;d4;s5;d6;s2s6;s5;s9;s10;d11;s12;d13;d10s14;s15;s9s16;d17;s9;d19;s4s20;s21;s22;d23;s24;d25;d22s26;s26;s20;s19;t30;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21FN4O2 |
All Atoms: | 53 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0929 |
Area: | 572.603 |
Solvation: | -4.22221 |
Coulombic: | -57.3401 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 10 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 428.458 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 4.16 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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