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Chemical ID: 5383565
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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Experimental Annotations
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Descriptor Annotations
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