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Chemical ID: 5614217
Chemical ID:
5614217
Name [?]:
1,3-bis(1-adamantyl)urea
SMILES [?]:
C1C2CC3CC1CC(C2)(C3)NC(=O)NC45CC6CC(C4)CC(C6)C5
InChi [?]:
InChI=1/C21H32N2O/c24-19(22-20-7-13-1-14(8-20)3-15(2-13)9-20)23-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2,(H2,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,3,5,18,21,23,9,7,10,20,16,24,2,6,4,19,17,22,12,8,15,11,14,13/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(20,21)(22,23)/rA:24nCCCCCCCCCCNCONCCCCCCCCCC/rB:s1;s2;s3;s4;s1s5;s6;s7;s2s8;s4s8;s8;s11;d12;s12;s14;s15;s16;s17;s18;s15s19;s19;s21;s17s22;s15s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H32N2O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8255 |
Area: | 476.926 |
Solvation: | -1.09768 |
Coulombic: | -36.8782 |
Bond Count [?]
All: | 29 |
Single: | 28 |
Double: | 1 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 328.492 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 5.11 |
LogP (Chemaxon): | 2.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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