Chemical ID: 6515476

CC(=O)CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
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

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Descriptor Annotations

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