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Chemical ID: 5844441
Chemical ID:
5844441
Name [?]:
[2-methoxy-4-[(2-phenylacetyl)aminoiminomethyl]phenyl] benzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)Cc3ccccc3
InChi [?]:
InChI=1/C23H20N2O4/c1-28-21-14-18(16-24-25-22(26)15-17-8-4-2-5-9-17)12-13-20(21)29-23(27)19-10-6-3-7-11-19/h2-14,16H,15H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,27,15,26,28,14,16,25,29,13,17,6,7,4,23,18,24,5,12,8,3,21,10,19,20,22,11,2,9/E:(4,5)(6,7)(8,9)(10,11)/rA:29nCOCCCCCCOCOCCCCCCCNNCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s5;w18;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20N2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.93301 |
Area: | 632.496 |
Solvation: | -5.87939 |
Coulombic: | -47.1324 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 388.416 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.95 |
LogP (Chemaxon): | 4.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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