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Chemical ID: 4581165
Chemical ID:
4581165
Name [?]:
None
SMILES [?]:
c1ccc(cc1)c2cc(=O)oc3c2ccc4c3CN(CO4)CCc5ccc(cc5Cl)Cl
InChi [?]:
InChI=1/C25H19Cl2NO3/c26-18-7-6-17(22(27)12-18)10-11-28-14-21-23(30-15-28)9-8-19-20(13-24(29)31-25(19)21)16-4-2-1-3-5-16/h1-9,12-13H,10-11,14-15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,25,26,14,15,23,22,28,8,18,20,4,24,27,13,7,17,29,16,9,12,31,30,19,10,21,11/E:(2,3)(4,5)/rA:31cCCCCCCCCCOOCCCCCCCNCOCCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s9;s11;s7s12;d13;s14;d15;d12s16;s17;s18;s19;s16s20;s19;s22;s23;s24;d25;s26;d27;d24s28;s29;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H19Cl2NO3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8131 |
Area: | 659.936 |
Solvation: | -3.68525 |
Coulombic: | -34.8449 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 452.329 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.34 |
LogP (Chemaxon): | 6.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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