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Chemical ID: 5844673
Chemical ID:
5844673
Name [?]:
[4-(benzo[1,3]dioxol-5-ylcarbonylaminoiminomethyl)phenyl] benzo[1,3]dioxole-5-carboxylate
SMILES [?]:
c1cc(ccc1C=NNC(=O)c2ccc3c(c2)OCO3)OC(=O)c4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C23H16N2O7/c26-22(15-3-7-18-20(9-15)30-12-28-18)25-24-11-14-1-5-17(6-2-14)32-23(27)16-4-8-19-21(10-16)31-13-29-19/h1-11H,12-13H2,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,5,13,25,2,4,14,26,17,29,7,19,31,6,12,24,3,15,27,16,28,10,22,8,9,11,23,20,32,18,30,21/E:(1,2)(5,6)/rA:32nCCCCCCCNNCOCCCCCCOCOOCOCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s3;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16N2O7 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.20745 |
Area: | 651.359 |
Solvation: | -7.07652 |
Coulombic: | -70.435 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 432.382 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.01 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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