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Chemical ID: 6627564
Chemical ID:
6627564
Name [?]:
[2-ethoxy-4-[(2-phenylacetyl)aminoiminomethyl]phenyl] 4-chlorobenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)Cc3ccccc3
InChi [?]:
InChI=1/C24H21ClN2O4/c1-2-30-22-14-18(16-26-27-23(28)15-17-6-4-3-5-7-17)8-13-21(22)31-24(29)19-9-11-20(25)12-10-19/h3-14,16H,2,15H2,1H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,29,28,30,27,31,7,14,18,15,17,8,5,25,20,26,6,13,16,9,4,23,11,19,21,22,24,12,3,10/E:(4,5)(6,7)(9,10)(11,12)/rA:31nCCOCCCCCCOCOCCCCCCClCNNCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s6;w20;s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21ClN2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5662 |
Area: | 695.158 |
Solvation: | -5.81276 |
Coulombic: | -47.2762 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 436.887 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.0 |
LogP (Chemaxon): | 5.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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