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Chemical ID: 4260992
Chemical ID:
4260992
Name [?]:
5-(1H-indol-3-yl)-5-oxo-pentanoate
SMILES [?]:
c1ccc2c(c1)c(c[nH]2)C(=O)CCCC(=O)[O-]
InChi [?]:
InChI=1/C13H13NO3/c15-12(6-3-7-13(16)17)10-8-14-11-5-2-1-4-9(10)11/h1-2,4-5,8,14H,3,6-7H2,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,13,6,3,12,14,8,5,7,4,10,15,9,11,16,17/E:(16,17)/rA:17nCCCCCCCCNCOCCCCOO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s7;d10;s10;s12;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12NO3- |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -34.7293 |
Area: | 423.263 |
Solvation: | -45.3109 |
Coulombic: | -16.6164 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 230.239 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.18 |
LogP (Chemaxon): | 1.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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