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Chemical ID: 6434804
Chemical ID:
6434804
Name [?]:
[2-methoxy-4-[[2-(1-naphthyloxy)acetyl]aminoiminomethyl]phenyl] benzo[1,3]dioxole-5-carboxylate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccc3c(c2)OCO3)C=NNC(=O)COc4cccc5c4cccc5
InChi [?]:
InChI=1/C28H22N2O7/c1-33-25-13-18(9-11-24(25)37-28(32)20-10-12-23-26(14-20)36-17-35-23)15-29-30-27(31)16-34-22-8-4-6-19-5-2-3-7-21(19)22/h2-15H,16-17H2,1H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,36,35,30,37,31,34,29,6,13,7,14,4,17,21,26,19,5,32,12,33,28,15,8,3,16,24,10,22,23,25,11,2,27,20,18,9/rA:37nCOCCCCCCOCOCCCCCCOCOCNNCOCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s5;w21;s22;s23;d24;s24;s26;s27;s28;d29;s30;d31;d28s32;s33;d34;s35;s32d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H22N2O7 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.63216 |
Area: | 752.623 |
Solvation: | -9.1834 |
Coulombic: | -69.6787 |
Bond Count [?]
All: | 41 |
Single: | 27 |
Double: | 14 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 498.484 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.85 |
LogP (Chemaxon): | 4.68 |
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
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Chemical Mix | Source | External ID | Descriptor | Value |
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