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Chemical ID: 5277053
Chemical ID:
5277053
Name [?]:
None
SMILES [?]:
CC(C)c1ccc(cc1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2Cc5ccco5)Br
InChi [?]:
InChI=1/C25H20BrNO4/c1-14(2)15-5-7-16(8-6-15)22-21-23(28)19-12-17(26)9-10-20(19)31-24(21)25(29)27(22)13-18-4-3-11-30-18/h3-12,14,22H,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,28,27,5,9,6,8,17,18,29,15,25,2,4,7,16,26,14,19,11,10,12,21,22,31,24,13,23,30,20/E:(1,2)(5,6)(7,8)/rA:31cCCCCCCCCCCCCOCCCCCCOCCONCCCCCOBr/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s21;d22;s10s22;s24;s25;d26;s27;d28;s26s29;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20BrNO4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3217 |
Area: | 639.716 |
Solvation: | -4.67123 |
Coulombic: | -42.2711 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 478.335 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.03 |
LogP (Chemaxon): | 5.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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