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Chemical ID: 3965250
Chemical ID:
3965250
Name [?]:
2-acetamido-3-(1H-indol-3-yl)propanoic acid
SMILES [?]:
CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
InChi [?]:
InChI=1/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,13,14,12,15,6,8,2,7,11,10,5,16,9,4,3,17,18/E:(17,18)/rA:18cCCONCCCCNCCCCCCCOO/rB:s1;d2;s2;s4;s5;s6;d7;s8;s9;s7s10;d11;s12;d13;d10s14;s5;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14N2O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.16016 |
Area: | 430.746 |
Solvation: | -3.60849 |
Coulombic: | -57.3024 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 246.262 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.13 |
LogP (Chemaxon): | 1.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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