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Chemical ID: 6555733
Chemical ID:
6555733
Name [?]:
(3-bromophenyl)carbamoylmethyl 4-isopropylbenzoate
SMILES [?]:
CC(C)c1ccc(cc1)C(=O)OCC(=O)Nc2cccc(c2)Br
InChi [?]:
InChI=1/C18H18BrNO3/c1-12(2)13-6-8-14(9-7-13)18(22)23-11-17(21)20-16-5-3-4-15(19)10-16/h3-10,12H,11H2,1-2H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,3,19,20,18,5,9,6,8,22,13,2,4,7,21,17,14,10,23,16,15,11,12/E:(1,2)(6,7)(8,9)/rA:23nCCCCCCCCCCOOCCONCCCCCCBr/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18BrNO3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9111 |
Area: | 558.91 |
Solvation: | -3.0616 |
Coulombic: | -42.6169 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 376.244 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.9 |
LogP (Chemaxon): | 4.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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