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Chemical ID: 6646912
Chemical ID:
6646912
Name [?]:
[4-[[2-(4-benzyloxyphenoxy)acetyl]aminoiminomethyl]phenyl] 2-fluorobenzoate
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2)OCC(=O)NN=Cc3ccc(cc3)OC(=O)c4ccccc4F
InChi [?]:
InChI=1/C29H23FN2O5/c30-27-9-5-4-8-26(27)29(34)37-25-12-10-21(11-13-25)18-31-32-28(33)20-36-24-16-14-23(15-17-24)35-19-22-6-2-1-3-7-22/h1-18H,19-20H2,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,2,6,33,34,3,5,32,35,23,27,24,26,10,14,11,13,21,7,16,22,4,9,12,25,31,36,17,29,37,20,19,18,30,8,15,28/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:37nCCCCCCCOCCCCCCOCCONNCCCCCCCOCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;s16;d17;s17;s19;w20;s21;s22;d23;s24;d25;d22s26;s25;s28;d29;s29;s31;d32;s33;d34;d31s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H23FN2O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5015 |
Area: | 780.349 |
Solvation: | -9.00719 |
Coulombic: | -57.6348 |
Bond Count [?]
All: | 40 |
Single: | 25 |
Double: | 15 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 498.502 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.96 |
LogP (Chemaxon): | 5.91 |
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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