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Chemical ID: 4519344
Chemical ID:
4519344
Name [?]:
[2-[(5-bromo-3-pyridyl)carbonylaminoiminomethyl]phenyl] 3,4,5-trimethoxybenzoate
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)Oc2ccccc2C=NNC(=O)c3cc(cnc3)Br
InChi [?]:
InChI=1/C23H20BrN3O6/c1-30-19-9-15(10-20(31-2)21(19)32-3)23(29)33-18-7-5-4-6-14(18)12-26-27-22(28)16-8-17(24)13-25-11-16/h4-13H,1-3H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,12,10,19,18,20,17,28,4,6,32,22,30,21,5,27,29,16,3,7,8,25,13,33,31,23,24,26,14,2,11,9,15/E:(1,2)(9,10)(19,20)(30,31)/rA:33nCOCCCCCCOCOCCOOCCCCCCCNNCOCCCCNCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;w22;s23;s24;d25;s25;s27;d28;s29;d30;d27s31;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20BrN3O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.11262 |
Area: | 693.903 |
Solvation: | -8.23495 |
Coulombic: | -64.1903 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 514.326 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.38 |
LogP (Chemaxon): | 3.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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