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Chemical ID: 5367292
Chemical ID:
5367292
Name [?]:
(4-cyanophenyl)carbamoylmethyl adamantane-1-carboxylate
SMILES [?]:
c1cc(ccc1C#N)NC(=O)COC(=O)C23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C20H22N2O3/c21-11-13-1-3-17(4-2-13)22-18(23)12-25-19(24)20-8-14-5-15(9-20)7-16(6-14)10-20/h1-4,14-16H,5-10,12H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,19,22,24,21,17,25,7,12,6,20,18,23,3,10,14,16,8,9,11,15,13/E:(1,2)(3,4)(5,6,7)(8,9,10)(14,15,16)/rA:25nCCCCCCCNNCOCOCOCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;s9;d10;s10;s12;s13;d14;s14;s16;s17;s18;s19;s16s20;s20;s22;s18s23;s16s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2435 |
Area: | 546.944 |
Solvation: | -3.43008 |
Coulombic: | -43.5868 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 338.4 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.66 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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