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Chemical ID: 7020212
Chemical ID:
7020212
Name [?]:
N-[(4-benzyloxy-3-methoxy-phenyl)-(2-fluorobenzoyl)amino-methyl]-2-fluoro-benzamide
SMILES [?]:
COc1cc(ccc1OCc2ccccc2)C(NC(=O)c3ccccc3F)NC(=O)c4ccccc4F
InChi [?]:
InChI=1/C29H24F2N2O4/c1-36-26-17-20(15-16-25(26)37-18-19-9-3-2-4-10-19)27(32-28(34)21-11-5-7-13-23(21)30)33-29(35)22-12-6-8-14-24(22)31/h2-17,27H,18H2,1H3,(H,32,34)(H,33,35)
InChi Info:
AuxInfo=1/1/N:1,14,13,15,23,33,24,34,12,16,22,32,25,35,6,7,4,10,11,5,21,31,26,36,8,3,17,19,29,27,37,18,28,20,30,2,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)(23,24)(28,29)(30,31)(32,33)(34,35)/gE:(1,2)/rA:37nCOCCCCCCOCCCCCCCCNCOCCCCCCFNCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s26;s17;s28;d29;s29;s31;d32;s33;d34;d31s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H24F2N2O4 |
All Atoms: | 61 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.14081 |
Area: | 744.578 |
Solvation: | -10.4736 |
Coulombic: | -65.5087 |
Bond Count [?]
All: | 40 |
Single: | 26 |
Double: | 14 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 502.509 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 6.19 |
LogP (Chemaxon): | 5.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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