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Chemical ID: 7021250
Chemical ID:
7021250
Name [?]:
[4-(heptanoylaminoiminomethyl)-2-methoxy-phenyl] 3,4-dimethoxybenzoate
SMILES [?]:
CCCCCCC(=O)NN=Cc1ccc(c(c1)OC)OC(=O)c2ccc(c(c2)OC)OC
InChi [?]:
InChI=1/C24H30N2O6/c1-5-6-7-8-9-23(27)26-25-16-17-10-12-20(21(14-17)30-3)32-24(28)18-11-13-19(29-2)22(15-18)31-4/h10-16H,5-9H2,1-4H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,32,19,30,2,3,4,5,6,13,24,14,25,17,28,11,12,23,26,15,16,27,7,21,10,9,8,22,31,18,29,20/rA:32nCCCCCCCONNCCCCCCCOCOCOCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;s29;s26;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H30N2O6 |
All Atoms: | 62 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.71752 |
Area: | 742.862 |
Solvation: | -8.85404 |
Coulombic: | -58.9354 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 442.505 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.52 |
LogP (Chemaxon): | 4.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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