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Chemical ID: 7304499
Chemical ID:
7304499
Name [?]:
N-(1-adamantylmethyl)-4-cyano-benzamide
SMILES [?]:
c1cc(ccc1C#N)C(=O)NCC23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C19H22N2O/c20-11-13-1-3-17(4-2-13)18(22)21-12-19-8-14-5-15(9-19)7-16(6-14)10-19/h1-4,14-16H,5-10,12H2,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,16,19,21,18,14,22,7,12,6,17,15,20,3,9,13,8,11,10/E:(1,2)(3,4)(5,6,7)(8,9,10)(14,15,16)/rA:22nCCCCCCCNCONCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;d9;s9;s11;s12;s13;s14;s15;s16;s13s17;s17;s19;s15s20;s13s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N2O |
All Atoms: | 44 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4178 |
Area: | 493.723 |
Solvation: | -1.92531 |
Coulombic: | -27.2435 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 294.391 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.83 |
LogP (Chemaxon): | 3.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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