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Chemical ID: 4576480
Chemical ID:
4576480
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CN2CC(=O)N3C(C2=O)Cc4c5ccccc5[nH]c4C3c6ccc(cc6)Cl
InChi [?]:
InChI=1/C27H22ClN3O2/c28-19-12-10-18(11-13-19)26-25-21(20-8-4-5-9-22(20)29-25)14-23-27(33)30(16-24(32)31(23)26)15-17-6-2-1-3-7-17/h1-13,23,26,29H,14-16H2
InChi Info:
AuxInfo=1/0/N:1,2,6,20,21,3,5,19,22,28,32,29,31,16,7,9,4,27,30,18,17,23,13,10,25,26,14,33,24,8,12,11,15/E:(2,3)(6,7)(10,11)(12,13)/rA:33cCCCCCCCNCCONCCOCCCCCCCCNCCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s8s13;d14;s13;s16;s17;s18;d19;s20;d21;d18s22;s23;d17s24;s12s25;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H22ClN3O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.6826 |
Area: | 639.698 |
Solvation: | -3.30988 |
Coulombic: | -48.3126 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 455.935 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.28 |
LogP (Chemaxon): | 4.6 |
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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