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Chemical ID: 6644328
Chemical ID:
6644328
Name [?]:
[4-[[2-(4-benzyloxyphenoxy)acetyl]aminoiminomethyl]phenyl] benzoate
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2)OCC(=O)NN=Cc3ccc(cc3)OC(=O)c4ccccc4
InChi [?]:
InChI=1/C29H24N2O5/c32-28(21-35-26-17-15-25(16-18-26)34-20-23-7-3-1-4-8-23)31-30-19-22-11-13-27(14-12-22)36-29(33)24-9-5-2-6-10-24/h1-19H,20-21H2,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,34,2,6,33,35,3,5,32,36,23,27,24,26,10,14,11,13,21,7,16,22,4,31,9,12,25,17,29,20,19,18,30,8,15,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:36nCCCCCCCOCCCCCCOCCONNCCCCCCCOCOCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H24N2O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6652 |
Area: | 776.674 |
Solvation: | -7.75163 |
Coulombic: | -55.5242 |
Bond Count [?]
All: | 39 |
Single: | 24 |
Double: | 15 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 480.511 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.8 |
LogP (Chemaxon): | 5.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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