Chemical ID: 5340280

c1cc(cc(c1)[N+](=O)[O-])NC(=O)NC23CC4CC(C2)CC(C4)C3
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

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Descriptor Annotations

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