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Chemical ID: 3993260
Chemical ID:
3993260
Name [?]:
2-(2-chlorobenzoyl)amino-3-(1H-indol-3-yl)propanoic acid
SMILES [?]:
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)c3ccccc3Cl
InChi [?]:
InChI=1/C18H15ClN2O3/c19-14-7-3-1-6-13(14)17(22)21-16(18(23)24)9-11-10-20-15-8-4-2-5-12(11)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)
InChi Info:
AuxInfo=1/1/N:20,1,21,2,6,19,22,3,10,8,7,5,18,23,4,11,16,12,24,9,15,17,13,14/E:(23,24)/rA:24cCCCCCCCCNCCCOONCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s7;s10;s11;d12;s12;s11;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15ClN2O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.52729 |
Area: | 533.224 |
Solvation: | -3.80332 |
Coulombic: | -60.6278 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 342.776 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.47 |
LogP (Chemaxon): | 3.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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