Chemical ID: 6627703

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)c3ccc4c(c3)OCO4
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

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Descriptor Annotations

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