Chemical ID: 5383565

CC(C)NC(=O)COC(=O)c1ccccc1Br
Chemical ID:
5383565
Name [?]:
isopropylcarbamoylmethyl 2-bromobenzoate
SMILES [?]:
CC(C)NC(=O)COC(=O)c1ccccc1Br
InChi [?]:
InChI=1/C12H14BrNO3/c1-8(2)14-11(15)7-17-12(16)9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,3,13,14,12,15,7,2,11,16,5,9,17,4,6,10,8/E:(1,2)/rA:17nCCCNCOCOCOCCCCCCBr/rB:s1;s2;s2;s4;d5;s5;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H14BrNO3
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:8.33927
Area:446.025
Solvation:-2.81137
Coulombic:-41.5937
Bond Count [?]
All:17
Single:12
Double:5
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:300.148
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.81
LogP (Chemaxon):2.07

Name Annotations

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Descriptor Annotations

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