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Chemical ID: 5412588
Chemical ID:
5412588
Name [?]:
morpholinocarbonylmethyl 2-bromobenzoate
SMILES [?]:
c1ccc(c(c1)C(=O)OCC(=O)N2CCOCC2)Br
InChi [?]:
InChI=1/C13H14BrNO4/c14-11-4-2-1-3-10(11)13(17)19-9-12(16)15-5-7-18-8-6-15/h1-4H,5-9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,14,18,15,17,10,5,4,11,7,19,13,12,8,16,9/E:(5,6)(7,8)/rA:19nCCCCCCCOOCCONCCOCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s11;s13;s14;s15;s16;s13s17;s4;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14BrNO4 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.21587 |
Area: | 464.173 |
Solvation: | -4.38845 |
Coulombic: | -44.3025 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 328.159 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.67 |
LogP (Chemaxon): | 1.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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