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Chemical ID: 5702921
Chemical ID:
5702921
Name [?]:
[1-[3-[4-(2-azaniumyl-3-phenyl-propanoyl)oxyphenyl]-5-hydroxy-4-oxo-chromen-7-yl]oxycarbonyl-2-phenyl-ethyl]ammonium
SMILES [?]:
c1ccc(cc1)CC(C(=O)Oc2ccc(cc2)c3coc4cc(cc(c4c3=O)O)OC(=O)C(Cc5ccccc5)[NH3+])[NH3+]
InChi [?]:
InChI=1/C33H28N2O7/c34-26(15-20-7-3-1-4-8-20)32(38)41-23-13-11-22(12-14-23)25-19-40-29-18-24(17-28(36)30(29)31(25)37)42-33(39)27(35)16-21-9-5-2-6-10-21/h1-14,17-19,26-27,36H,15-16,34-35H2/p+2
InChi Info:
AuxInfo=1/1/N:1,38,2,6,37,39,3,5,36,40,14,16,13,17,7,34,24,22,19,4,35,15,12,23,18,8,33,25,21,26,27,9,31,42,41,29,28,10,32,20,11,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:42cCCCCCCCCCOOCCCCCCCCOCCCCCCCOOOCOCCCCCCCCN+N+/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s19;s20;s21;d22;s23;d24;d21s25;s18s26;d27;s25;s23;s30;d31;s31;s33;s34;s35;d36;s37;d38;d35s39;s33;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H30N2O7+2 |
All Atoms: | 42 |
Heavy Atoms: | 42 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -69.4981 |
Area: | 853.97 |
Solvation: | -90.8473 |
Coulombic: | 30.4016 |
Bond Count [?]
All: | 46 |
Single: | 30 |
Double: | 16 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 566.601 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.43 |
LogP (Chemaxon): | 4.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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