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Chemical ID: 6628807
Chemical ID:
6628807
Name [?]:
[4-[(2-phenylacetyl)aminoiminomethyl]phenyl] 3,4-dimethoxybenzoate
SMILES [?]:
COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)Cc3ccccc3
InChi [?]:
InChI=1/C24H22N2O5/c1-29-21-13-10-19(15-22(21)30-2)24(28)31-20-11-8-18(9-12-20)16-25-26-23(27)14-17-6-4-3-5-7-17/h3-13,15-16H,14H2,1-2H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,10,29,28,30,27,31,16,18,5,15,19,4,25,7,20,26,17,6,14,3,8,23,11,21,22,24,12,2,9,13/E:(4,5)(6,7)(8,9)(11,12)/rA:31nCOCCCCCCOCCOOCCCCCCCNNCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;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: | C24H22N2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.79588 |
Area: | 674.077 |
Solvation: | -8.05605 |
Coulombic: | -51.9322 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 418.442 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.87 |
LogP (Chemaxon): | 4.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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