Chemical ID: 5412588

c1ccc(c(c1)C(=O)OCC(=O)N2CCOCC2)Br
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

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Descriptor Annotations

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