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Chemical ID: 4099095
Chemical ID:
4099095
Name [?]:
3-isopropyl-1-(4-isopropylphenyl)-urea
SMILES [?]:
CC(C)c1ccc(cc1)NC(=O)NC(C)C
InChi [?]:
InChI=1/C13H20N2O/c1-9(2)11-5-7-12(8-6-11)15-13(16)14-10(3)4/h5-10H,1-4H3,(H2,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,3,15,16,5,9,6,8,2,14,4,7,11,13,10,12/E:(1,2)(3,4)(5,6)(7,8)/rA:16nCCCCCCCCCNCONCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20N2O |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.12897 |
Area: | 427.919 |
Solvation: | -1.56902 |
Coulombic: | -36.0034 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 220.311 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.2 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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