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Chemical ID: 4526289
Chemical ID:
4526289
Name [?]:
N-(2,4-dibromophenyl)adamantane-1-carboxamide
SMILES [?]:
c1cc(c(cc1Br)Br)NC(=O)C23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C17H19Br2NO/c18-13-1-2-15(14(19)6-13)20-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,15,18,20,5,17,13,21,16,14,19,6,4,3,10,12,7,8,9,11/E:(3,4,5)(7,8,9)(10,11,12)/rA:21nCCCCCCBrBrNCOCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;s9;d10;s10;s12;s13;s14;s15;s12s16;s16;s18;s14s19;s12s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19Br2NO |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6054 |
Area: | 473.905 |
Solvation: | -1.24223 |
Coulombic: | -22.6956 |
Bond Count [?]
All: | 24 |
Single: | 20 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 413.147 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.83 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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