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Chemical ID: 4240624
Chemical ID:
4240624
Name [?]:
N-(2-adamantyl)-5-bromo-2-chloro-benzamide
SMILES [?]:
c1cc(c(cc1Br)C(=O)NC2C3CC4CC(C3)CC2C4)Cl
InChi [?]:
InChI=1/C17H19BrClNO/c18-13-1-2-15(19)14(8-13)17(21)20-16-11-4-9-3-10(6-11)7-12(16)5-9/h1-2,8-12,16H,3-7H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,15,13,20,17,18,5,14,16,12,19,6,4,3,11,8,7,21,10,9/E:(4,5,6,7)(9,10)(11,12)/rA:21nCCCCCCBrCONCCCCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s6;s4;d8;s8;s10;s11;s12;s13;s14;s15;s12s16;s16;s11s18;s14s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19BrClNO |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3643 |
Area: | 480.14 |
Solvation: | -1.63922 |
Coulombic: | -23.5165 |
Bond Count [?]
All: | 24 |
Single: | 20 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 368.696 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.61 |
LogP (Chemaxon): | 4.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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