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Chemical ID: 6327285
Chemical ID:
6327285
Name [?]:
2-amino-4-[4-[(4-bromophenoxy)methyl]-5-ethyl-2-thienyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILES [?]:
CCc1c(cc(s1)C2C(=C(OC3=C2C(=O)CC(C3)(C)C)N)C#N)COc4ccc(cc4)Br
InChi [?]:
InChI=1/C25H25BrN2O3S/c1-4-20-14(13-30-16-7-5-15(26)6-8-16)9-21(32-20)22-17(12-27)24(28)31-19-11-25(2,3)10-18(29)23(19)22/h5-9,22H,4,10-11,13,28H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,20,2,28,30,27,31,5,16,18,22,24,4,29,26,9,14,12,3,6,8,13,10,17,32,23,21,15,25,11,7/E:(2,3)(5,6)(7,8)/rA:32cCCCCCCSCCCOCCCOCCCCCNCNCOCCCCCCBr/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s10;s11;s8d12;s13;d14;s14;s16;s12s17;s17;s17;s10;s9;t22;s4;s24;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25BrN2O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6027 |
Area: | 673.4 |
Solvation: | -4.23229 |
Coulombic: | -43.1133 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 513.448 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.36 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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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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