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Chemical ID: 5383013
Chemical ID:
5383013
Name [?]:
methylcarbamoylmethyl 2-bromobenzoate
SMILES [?]:
CNC(=O)COC(=O)c1ccccc1Br
InChi [?]:
InChI=1/C10H10BrNO3/c1-12-9(13)6-15-10(14)7-4-2-3-5-8(7)11/h2-5H,6H2,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,11,12,10,13,5,9,14,3,7,15,2,4,8,6/rA:15nCNCOCOCOCCCCCCBr/rB:s1;s2;d3;s3;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10BrNO3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.17318 |
Area: | 402.974 |
Solvation: | -2.90117 |
Coulombic: | -41.2123 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 272.095 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.93 |
LogP (Chemaxon): | 1.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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