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Chemical ID: 4752142
Chemical ID:
4752142
Name [?]:
4-indan-2-ylamino-4-oxo-butanoic acid
SMILES [?]:
c1ccc2c(c1)CC(C2)NC(=O)CCC(=O)O
InChi [?]:
InChI=1/C13H15NO3/c15-12(5-6-13(16)17)14-11-7-9-3-1-2-4-10(9)8-11/h1-4,11H,5-8H2,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,13,14,7,9,5,4,8,11,15,10,12,16,17/E:(1,2)(3,4)(7,8)(9,10)(16,17)/rA:17nCCCCCCCCCNCOCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s4s8;s8;s10;d11;s11;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.97675 |
Area: | 432.496 |
Solvation: | -2.83564 |
Coulombic: | -46.1399 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 233.263 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 0.83 |
LogP (Chemaxon): | 1.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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