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Chemical ID: 6397624
Chemical ID:
6397624
Name [?]:
N-(3-bromophenyl)adamantane-1-carboxamide
SMILES [?]:
c1cc(cc(c1)Br)NC(=O)C23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C17H20BrNO/c18-14-2-1-3-15(7-14)19-16(20)17-8-11-4-12(9-17)6-13(5-11)10-17/h1-3,7,11-13H,4-6,8-10H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,6,2,14,17,19,4,16,12,20,15,13,18,5,3,9,11,7,8,10/E:(4,5,6)(8,9,10)(11,12,13)/rA:20nCCCCCCBrNCOCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;s11;s12;s13;s14;s11s15;s15;s17;s13s18;s11s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20BrNO |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.77148 |
Area: | 449.622 |
Solvation: | -1.46907 |
Coulombic: | -22.5122 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 334.251 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.03 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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