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Chemical ID: 5844486
Chemical ID:
5844486
Name [?]:
[4-[(2-phenylacetyl)aminoiminomethyl]phenyl] 4-tert-butylbenzoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)Cc3ccccc3
InChi [?]:
InChI=1/C26H26N2O3/c1-26(2,3)22-13-11-21(12-14-22)25(30)31-23-15-9-20(10-16-23)18-27-28-24(29)17-19-7-5-4-6-8-19/h4-16,18H,17H2,1-3H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,3,4,29,28,30,27,31,16,18,7,9,6,10,15,19,25,20,26,17,8,5,14,23,11,2,21,22,24,12,13/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:31nCCCCCCCCCCCOOCCCCCCCNNCOCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26N2O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5602 |
Area: | 685.951 |
Solvation: | -4.58854 |
Coulombic: | -40.743 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 414.496 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.12 |
LogP (Chemaxon): | 6.21 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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