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Chemical ID: 4525255
Chemical ID:
4525255
Name [?]:
N-(3-aminophenyl)adamantane-2-carboxamide
SMILES [?]:
c1cc(cc(c1)NC(=O)C2C3CC4CC(C3)CC2C4)N
InChi [?]:
InChI=1/C17H22N2O/c18-14-2-1-3-15(9-14)19-17(20)16-12-5-10-4-11(7-12)8-13(16)6-10/h1-3,9-13,16H,4-8,18H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,14,12,19,16,17,4,13,15,11,18,3,5,10,8,20,7,9/E:(5,6,7,8)(10,11)(12,13)/rA:20nCCCCCCNCOCCCCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;s13;s14;s11s15;s15;s10s17;s13s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N2O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.94145 |
Area: | 433.438 |
Solvation: | -1.89451 |
Coulombic: | -37.8336 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 270.369 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.72 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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