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Chemical ID: 4802717
Chemical ID:
4802717
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CCN2C(c3c(=O)c4cc(ccc4oc3C2=O)Cl)c5ccc(cc5)Cl
InChi [?]:
InChI=1/C25H17Cl2NO3/c26-17-8-6-16(7-9-17)22-21-23(29)19-14-18(27)10-11-20(19)31-24(21)25(30)28(22)13-12-15-4-2-1-3-5-15/h1-11,14,22H,12-13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,26,30,27,29,17,18,7,8,15,4,25,28,16,14,19,11,10,12,21,22,31,24,9,13,23,20/E:(2,3)(4,5)(6,7)(8,9)/rA:31cCCCCCCCCNCCCOCCCCCCOCCOClCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s9s21;d22;s16;s10;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H17Cl2NO3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9419 |
Area: | 652.135 |
Solvation: | -3.3615 |
Coulombic: | -38.0532 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 450.313 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.53 |
LogP (Chemaxon): | 5.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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