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Chemical ID: 5327684
Chemical ID:
5327684
Name [?]:
2-(2-benzoylphenyl)amino-3-[4-[2-(methyl-(2-pyridyl)amino)ethoxy]phenyl]-propanoic acid
SMILES [?]:
CN(CCOc1ccc(cc1)CC(C(=O)O)Nc2ccccc2C(=O)c3ccccc3)c4ccccn4
InChi [?]:
InChI=1/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)
InChi Info:
AuxInfo=1/1/N:1,29,28,30,21,20,34,35,27,31,22,19,33,8,10,7,11,36,3,4,12,9,26,6,23,18,13,32,24,14,37,17,2,25,15,16,5/E:(3,4)(9,10)(14,15)(16,17)(35,36)/rA:37cCNCCOCCCCCCCCCOONCCCCCCCOCCCCCCCCCCCN/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s14;s13;s17;s18;d19;s20;d21;d18s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s2;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H29N3O4 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.8388 |
Area: | 739.825 |
Solvation: | -6.6568 |
Coulombic: | -68.2427 |
Bond Count [?]
All: | 40 |
Single: | 26 |
Double: | 14 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 495.569 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 6.42 |
LogP (Chemaxon): | 3.94 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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