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Chemical ID: 4446427
Chemical ID:
4446427
Name [?]:
None
SMILES [?]:
COc1cc(c(cc1OCC#C)Br)C2CC(=O)Nc3c2c4ccccc4cc3
InChi [?]:
InChI=1/C23H18BrNO3/c1-3-10-28-21-13-18(24)16(11-20(21)27-2)17-12-22(26)25-19-9-8-14-6-4-5-7-15(14)23(17)19/h1,4-9,11,13,17H,10,12H2,2H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:12,1,11,24,23,25,22,27,28,10,4,15,7,26,21,5,14,6,19,3,8,16,20,13,18,17,2,9/rA:28cCOCCCCCCOCCCBrCCCONCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;t11;s6;s5;s14;s15;d16;s16;s18;s14s19;d20;s21;d22;s23;d24;s21s25;d26;d19s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18BrNO3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.29917 |
Area: | 566.634 |
Solvation: | -5.86668 |
Coulombic: | -37.1158 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 436.298 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.34 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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