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Chemical ID: 6876114
Chemical ID:
6876114
Name [?]:
(2,5-dimethylphenyl)carbamoylmethyl 4-bromobenzoate
SMILES [?]:
Cc1ccc(c(c1)NC(=O)COC(=O)c2ccc(cc2)Br)C
InChi [?]:
InChI=1/C17H16BrNO3/c1-11-3-4-12(2)15(9-11)19-16(20)10-22-17(21)13-5-7-14(18)8-6-13/h3-9H,10H2,1-2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,22,3,4,16,20,17,19,7,11,2,5,15,18,6,9,13,21,8,10,14,12/E:(5,6)(7,8)/rA:22nCCCCCCCNCOCOCOCCCCCCBrC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16BrNO3 |
All Atoms: | 38 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2149 |
Area: | 530.833 |
Solvation: | -3.05598 |
Coulombic: | -41.839 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 362.218 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.16 |
LogP (Chemaxon): | 3.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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