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Chemical ID: 4312197
Chemical ID:
4312197
Name [?]:
None
SMILES [?]:
CCCCC(=O)N1c2ccccc2NC3=C(C1c4ccccc4Cl)C(=O)CC(C3)(C)C
InChi [?]:
InChI=1/C26H29ClN2O2/c1-4-5-14-23(31)29-21-13-9-8-12-19(21)28-20-15-26(2,3)16-22(30)24(20)25(29)17-10-6-7-11-18(17)27/h6-13,25,28H,4-5,14-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,31,2,3,20,21,11,10,19,22,12,9,4,29,27,18,23,13,15,8,25,5,16,17,28,24,14,7,26,6/E:(2,3)/rA:31cCCCCCONCCCCCCNCCCCCCCCCClCOCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s13;s14;d15;s7s16;s17;s18;d19;s20;d21;d18s22;s23;s16;d25;s25;s27;s15s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29ClN2O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9997 |
Area: | 603.37 |
Solvation: | -3.08451 |
Coulombic: | -36.9615 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 436.973 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.85 |
LogP (Chemaxon): | 5.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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