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Chemical ID: 4099102
Chemical ID:
4099102
Name [?]:
3-(4-bromophenyl)-1-(4-isopropylphenyl)-urea
SMILES [?]:
CC(C)c1ccc(cc1)NC(=O)Nc2ccc(cc2)Br
InChi [?]:
InChI=1/C16H17BrN2O/c1-11(2)12-3-7-14(8-4-12)18-16(20)19-15-9-5-13(17)6-10-15/h3-11H,1-2H3,(H2,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,3,5,9,16,18,6,8,15,19,2,4,17,7,14,11,20,10,13,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20nCCCCCCCCCNCONCCCCCCBr/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17BrN2O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5091 |
Area: | 490.585 |
Solvation: | -1.75555 |
Coulombic: | -36.2939 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 333.223 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.68 |
LogP (Chemaxon): | 5.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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