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Chemical ID: 6627700
Chemical ID:
6627700
Name [?]:
[2-ethoxy-4-[(4-methylbenzoyl)aminoiminomethyl]phenyl] benzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C24H22N2O4/c1-3-29-22-15-18(16-25-26-23(27)19-12-9-17(2)10-13-19)11-14-21(22)30-24(28)20-7-5-4-6-8-20/h4-16H,3H2,1-2H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,30,2,16,15,17,14,18,26,28,7,25,29,8,5,19,27,6,24,13,9,4,22,11,20,21,23,12,3,10/E:(5,6)(7,8)(9,10)(12,13)/rA:30nCCOCCCCCCOCOCCCCCCCNNCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s6;w19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22N2O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3401 |
Area: | 648.462 |
Solvation: | -4.87143 |
Coulombic: | -49.2972 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 402.443 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.0 |
LogP (Chemaxon): | 5.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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