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Chemical ID: 4136517
Chemical ID:
4136517
Name [?]:
[4-[(2-hydroxy-2-phenyl-acetyl)aminoiminomethyl]phenyl] 3,4-dimethoxybenzoate
SMILES [?]:
COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)C(c3ccccc3)O
InChi [?]:
InChI=1/C24H22N2O6/c1-30-20-13-10-18(14-21(20)31-2)24(29)32-19-11-8-16(9-12-19)15-25-26-23(28)22(27)17-6-4-3-5-7-17/h3-15,22,27H,1-2H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,10,29,28,30,27,31,16,18,5,15,19,4,7,20,17,26,6,14,3,8,25,23,11,21,22,32,24,12,2,9,13/E:(4,5)(6,7)(8,9)(11,12)/rA:32cCOCCCCCCOCCOOCCCCCCCNNCOCCCCCCCO/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;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22N2O6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.05921 |
Area: | 658.679 |
Solvation: | -8.40776 |
Coulombic: | -70.6842 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 434.441 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.88 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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