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Chemical ID: 6869527
Chemical ID:
6869527
Name [?]:
phenylcarbamoylmethyl 2-bromobenzoate
SMILES [?]:
c1ccc(cc1)NC(=O)COC(=O)c2ccccc2Br
InChi [?]:
InChI=1/C15H12BrNO3/c16-13-9-5-4-8-12(13)15(19)20-10-14(18)17-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,16,17,3,5,15,18,10,4,14,19,8,12,20,7,9,13,11/E:(2,3)(6,7)/rA:20nCCCCCCNCOCOCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12BrNO3 |
All Atoms: | 32 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.83096 |
Area: | 481.392 |
Solvation: | -3.20383 |
Coulombic: | -41.9254 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 334.165 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.49 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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