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Chemical ID: 4136710
Chemical ID:
4136710
Name [?]:
[2-methoxy-4-(1-naphthylcarbonylaminoiminomethyl)phenyl] 2,4-dichlorobenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccc(cc2Cl)Cl)C=NNC(=O)c3cccc4c3cccc4
InChi [?]:
InChI=1/C26H18Cl2N2O4/c1-33-24-13-16(9-12-23(24)34-26(32)21-11-10-18(27)14-22(21)28)15-29-30-25(31)20-8-4-6-17-5-2-3-7-19(17)20/h2-15H,1H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,33,32,27,34,28,31,26,6,14,13,7,4,16,20,5,29,15,30,25,12,17,8,3,23,10,19,18,21,22,24,11,2,9/rA:34nCOCCCCCCOCOCCCCCCClClCNNCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s15;s5;w20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;d31;s32;s29d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H18Cl2N2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4354 |
Area: | 705.824 |
Solvation: | -5.21016 |
Coulombic: | -49.3874 |
Bond Count [?]
All: | 37 |
Single: | 23 |
Double: | 14 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 493.338 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.65 |
LogP (Chemaxon): | 6.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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