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Chemical ID: 6841512
Chemical ID:
6841512
Name [?]:
3-(1H-indol-3-yl)-2-[2-(4-methyl-2-oxo-chromen-7-yl)oxypropanoylamino]propanoate
SMILES [?]:
Cc1cc(=O)oc2c1ccc(c2)OC(C)C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)[O-]
InChi [?]:
InChI=1/C24H22N2O6/c1-13-9-22(27)32-21-11-16(7-8-17(13)21)31-14(2)23(28)26-20(24(29)30)10-15-12-25-19-6-4-3-5-18(15)19/h3-9,11-12,14,20,25H,10H2,1-2H3,(H,26,28)(H,29,30)/p-1
InChi Info:
AuxInfo=1/1/N:1,15,27,28,26,29,10,9,3,20,12,22,2,14,21,11,8,25,24,19,7,4,16,30,23,18,5,17,31,32,13,6/E:(29,30)/rA:32cCCCCOOCCCCCCOCCCONCCCCNCCCCCCCOO-/rB:s1;d2;s3;d4;s4;s6;s2s7;d8;s9;d10;d7s11;s11;s13;s14;s14;d16;s16;s18;s19;s20;d21;s22;s23;s21s24;d25;s26;d27;d24s28;s19;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21N2O6- |
All Atoms: | 53 |
Heavy Atoms: | 32 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -31.3971 |
Area: | 647.077 |
Solvation: | -47.574 |
Coulombic: | -57.2771 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 433.433 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.68 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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