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Chemical ID: 6357184
Chemical ID:
6357184
Name [?]:
methyl 2-pentanoylaminobenzoate
SMILES [?]:
CCCCC(=O)Nc1ccccc1C(=O)OC
InChi [?]:
InChI=1/C13H17NO3/c1-3-4-9-12(15)14-11-8-6-5-7-10(11)13(16)17-2/h5-8H,3-4,9H2,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,17,2,3,11,10,12,9,4,13,8,5,14,7,6,15,16/rA:17nCCCCCONCCCCCCCOOC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s13;d14;s14;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.85792 |
Area: | 440.391 |
Solvation: | -2.15185 |
Coulombic: | -41.1607 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 235.279 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.03 |
LogP (Chemaxon): | 2.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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