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Chemical ID: 5170803
Chemical ID:
5170803
Name [?]:
1-butyl-3-(4-ethylphenyl)-urea
SMILES [?]:
CCCCNC(=O)Nc1ccc(cc1)CC
InChi [?]:
InChI=1/C13H20N2O/c1-3-5-10-14-13(16)15-12-8-6-11(4-2)7-9-12/h6-9H,3-5,10H2,1-2H3,(H2,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,16,2,15,3,11,13,10,14,4,12,9,6,5,8,7/E:(6,7)(8,9)/rA:16nCCCCNCONCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s12;s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20N2O |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.43503 |
Area: | 441.367 |
Solvation: | -1.59916 |
Coulombic: | -36.2619 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 220.311 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.17 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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