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Chemical ID: 6515476
Chemical ID:
6515476
Name [?]:
3-(1H-indol-3-yl)-2-(3-oxobutanoylamino)propanoic acid
SMILES [?]:
CC(=O)CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
InChi [?]:
InChI=1/C15H16N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8,13,16H,6-7H2,1H3,(H,17,19)(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,16,17,15,18,4,9,11,2,10,14,13,8,5,19,12,7,3,6,20,21/E:(20,21)/rA:21cCCOCCONCCCCNCCCCCCCOO/rB:s1;d2;s2;s4;d5;s5;s7;s8;s9;d10;s11;s12;s10s13;d14;s15;d16;d13s17;s8;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16N2O4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.95773 |
Area: | 486.378 |
Solvation: | -6.20173 |
Coulombic: | -61.3018 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 288.299 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.18 |
LogP (Chemaxon): | 1.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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