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Chemical ID: 7436131
Chemical ID:
7436131
Name [?]:
None
SMILES [?]:
c1cc(cc(c1)N2C3=C(C(=O)CCC3)C4(c5cc(ccc5NC4=O)F)C(=C2N)C#N)C(F)(F)F
InChi [?]:
InChI=1/C24H16F4N4O2/c25-13-7-8-17-15(10-13)23(22(34)31-17)16(11-29)21(30)32(18-5-2-6-19(33)20(18)23)14-4-1-3-12(9-14)24(26,27)28/h1,3-4,7-10H,2,5-6,30H2,(H,31,34)
InChi Info:
AuxInfo=1/1/N:1,13,2,6,14,12,19,20,4,17,29,3,18,5,16,26,21,8,10,9,27,23,15,31,25,32,33,34,30,28,22,7,11,24/E:(26,27,28)/rA:34cCCCCCCNCCCOCCCCCCCCCCNCOFCCNCNCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;s10;s12;s8s13;s9;s15;s16;d17;s18;d19;d16s20;s21;s15s22;d23;s18;s15;s7d26;s27;s26;t29;s3;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H16F4N4O2 |
All Atoms: | 50 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.71281 |
Area: | 591.844 |
Solvation: | -5.08328 |
Coulombic: | -74.2078 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 468.403 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 3.97 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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