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Chemical ID: 6627703
Chemical ID:
6627703
Name [?]:
[4-(benzo[1,3]dioxol-5-ylcarbonylaminoiminomethyl)phenyl] 3,4-dimethoxybenzoate
SMILES [?]:
COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C24H20N2O7/c1-29-19-9-6-17(12-21(19)30-2)24(28)33-18-7-3-15(4-8-18)13-25-26-23(27)16-5-10-20-22(11-16)32-14-31-20/h3-13H,14H2,1-2H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,10,16,18,26,5,15,19,4,27,30,7,20,32,17,25,6,14,3,28,8,29,23,11,21,22,24,12,2,9,33,31,13/E:(3,4)(7,8)/rA:33nCOCCCCCCOCCOOCCCCCCCNNCOCCCCCCOCO/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;d26;s27;d28;d25s29;s29;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20N2O7 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.19598 |
Area: | 684.241 |
Solvation: | -8.91005 |
Coulombic: | -68.1624 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 448.425 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 4.81 |
LogP (Chemaxon): | 3.65 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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