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Chemical ID: 7177220
Chemical ID:
7177220
Name [?]:
methyl 2-but-2-enoylaminobenzoate
SMILES [?]:
CC=CC(=O)Nc1ccccc1C(=O)OC
InChi [?]:
InChI=1/C12H13NO3/c1-3-6-11(14)13-10-8-5-4-7-9(10)12(15)16-2/h3-8H,1-2H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,16,2,10,9,3,11,8,12,7,4,13,6,5,14,15/rA:16nCCCCONCCCCCCCOOC/rB:s1;w2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s12;d13;s13;s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13NO3 |
All Atoms: | 29 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.09802 |
Area: | 412.424 |
Solvation: | -2.21259 |
Coulombic: | -42.2217 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 219.237 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.46 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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