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Chemical ID: 4137031
Chemical ID:
4137031
Name [?]:
[4-[(2-hydroxy-2-phenyl-acetyl)aminoiminomethyl]phenyl] 4-ethoxybenzoate
SMILES [?]:
CCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)C(c3ccccc3)O
InChi [?]:
InChI=1/C24H22N2O5/c1-2-30-20-14-10-19(11-15-20)24(29)31-21-12-8-17(9-13-21)16-25-26-23(28)22(27)18-6-4-3-5-7-18/h3-16,22,27H,2H2,1H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,2,28,27,29,26,30,15,17,6,8,14,18,5,9,19,16,25,7,4,13,24,22,10,20,21,31,23,11,3,12/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:31cCCOCCCCCCCOOCCCCCCCNNCOCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;w19;s20;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22N2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0864 |
Area: | 651.208 |
Solvation: | -6.19379 |
Coulombic: | -65.0802 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 418.442 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.65 |
LogP (Chemaxon): | 4.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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