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Chemical ID: 7246352
Chemical ID:
7246352
Name [?]:
(cyclohexyl-methyl-carbamoyl)methyl 2-bromobenzoate
SMILES [?]:
CN(C1CCCCC1)C(=O)COC(=O)c2ccccc2Br
InChi [?]:
InChI=1/C16H20BrNO3/c1-18(12-7-3-2-4-8-12)15(19)11-21-16(20)13-9-5-6-10-14(13)17/h5-6,9-10,12H,2-4,7-8,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,7,17,18,4,8,16,19,11,3,15,20,9,13,21,2,10,14,12/E:(3,4)(7,8)/rA:21nCNCCCCCCCOCOCOCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20BrNO3 |
All Atoms: | 41 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.92995 |
Area: | 511.031 |
Solvation: | -2.84583 |
Coulombic: | -37.792 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 354.239 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.9 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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