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Chemical ID: 4806873
Chemical ID:
4806873
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CCN2C(c3c(=O)c4cc(ccc4oc3C2=O)Cl)c5cccc(c5)Br
InChi [?]:
InChI=1/C25H17BrClNO3/c26-17-8-4-7-16(13-17)22-21-23(29)19-14-18(27)9-10-20(19)31-24(21)25(30)28(22)12-11-15-5-2-1-3-6-15/h1-10,13-14,22H,11-12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,27,3,5,26,28,17,18,7,8,30,15,4,25,29,16,14,19,11,10,12,21,22,31,24,9,13,23,20/E:(2,3)(5,6)/rA:31cCCCCCCCCNCCCOCCCCCCOCCOClCCCCCCBr/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;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H17BrClNO3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8928 |
Area: | 647.436 |
Solvation: | -3.29309 |
Coulombic: | -37.7402 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 494.764 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.71 |
LogP (Chemaxon): | 5.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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