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Chemical ID: 5340280
Chemical ID:
5340280
Name [?]:
3-(1-adamantyl)-1-(3-nitrophenyl)-urea
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])NC(=O)NC23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C17H21N3O3/c21-16(18-14-2-1-3-15(7-14)20(22)23)19-17-8-11-4-12(9-17)6-13(5-11)10-17/h1-3,7,11-13H,4-6,8-10H2,(H2,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,17,20,22,4,19,15,23,18,16,21,3,5,11,14,10,13,7,12,8,9/E:(4,5,6)(8,9,10)(11,12,13)(22,23)/CRV:20.5/rA:23nCCCCCCN+OO-NCONCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;d11;s11;s13;s14;s15;s16;s17;s14s18;s18;s20;s16s21;s14s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21N3O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.34264 |
Area: | 486.175 |
Solvation: | -6.81174 |
Coulombic: | -46.9262 |
Bond Count [?]
All: | 26 |
Single: | 21 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 315.367 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.56 |
LogP (Chemaxon): | 3.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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