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Chemical ID: 5844439
Chemical ID:
5844439
Name [?]:
[4-[(2-phenylacetyl)aminoiminomethyl]phenyl] benzoate
SMILES [?]:
c1ccc(cc1)CC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3
InChi [?]:
InChI=1/C22H18N2O3/c25-21(15-17-7-3-1-4-8-17)24-23-16-18-11-13-20(14-12-18)27-22(26)19-9-5-2-6-10-19/h1-14,16H,15H2,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,25,2,6,24,26,3,5,23,27,14,18,15,17,7,12,4,13,22,16,8,20,11,10,9,21,19/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:27nCCCCCCCCONNCCCCCCCOCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N2O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5488 |
Area: | 603.721 |
Solvation: | -4.54421 |
Coulombic: | -40.1323 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 358.39 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.31 |
LogP (Chemaxon): | 4.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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