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Chemical ID: 5695296
Chemical ID:
5695296
Name [?]:
None
SMILES [?]:
CC1(CC(=C2C(Nc3cc(ccc3N=C2C1)C(=O)c4ccccc4)c5ccc(cc5)F)O)C
InChi [?]:
InChI=1/C28H25FN2O2/c1-28(2)15-23-25(24(32)16-28)26(17-8-11-20(29)12-9-17)31-22-14-19(10-13-21(22)30-23)27(33)18-6-4-3-5-7-18/h3-14,26,31-32H,15-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,22,21,23,20,24,26,30,11,27,29,12,9,16,3,25,19,10,28,13,8,15,4,5,6,17,2,31,14,7,32,18/E:(1,2)(4,5)(6,7)(8,9)(11,12)/rA:33cCCCCCCNCCCCCCNCCCOCCCCCCCCCCCCFOC/rB:s1;s2;s3;d4;s5;s6;s7;s8;d9;s10;d11;d8s12;s13;s5d14;s2s15;s10;d17;s17;s19;d20;s21;d22;d19s23;s6;s25;d26;s27;d28;d25s29;s28;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H25FN2O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8102 |
Area: | 626.839 |
Solvation: | -3.86081 |
Coulombic: | -48.4604 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 440.509 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.46 |
LogP (Chemaxon): | 5.7 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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