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Chemical ID: 5326971
Chemical ID:
5326971
Name [?]:
2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-isopropoxyphenyl)-quinazolin-4-one
SMILES [?]:
CC(C)Oc1cccc(c1)n2c(nc3ccccc3c2=O)CCc4c[nH]c5c4cc(cc5)Br
InChi [?]:
InChI=1/C27H24BrN3O2/c1-17(2)33-21-7-5-6-20(15-21)31-26(30-25-9-4-3-8-22(25)27(31)32)13-10-18-16-29-24-12-11-19(28)14-23(18)24/h3-9,11-12,14-17,29H,10,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,17,16,7,8,6,18,15,23,31,32,22,29,10,25,2,24,30,9,5,19,28,27,14,12,20,33,26,13,11,21,4/E:(1,2)/rA:33nCCCOCCCCCCNCNCCCCCCCOCCCCNCCCCCCBr/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;s14;d15;s16;d17;d14s18;s11s19;d20;s12;s22;s23;d24;s25;s26;s24s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H24BrN3O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2346 |
Area: | 668.067 |
Solvation: | -3.46703 |
Coulombic: | -42.2403 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 502.402 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.01 |
LogP (Chemaxon): | 6.52 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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