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Chemical ID: 6647294
Chemical ID:
6647294
Name [?]:
methyl 4-[[2-(4-chlorobenzoyl)aminoacetyl]aminoiminomethyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C=NNC(=O)CNC(=O)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C18H16ClN3O4/c1-26-18(25)14-4-2-12(3-5-14)10-21-22-16(23)11-20-17(24)13-6-8-15(19)9-7-13/h2-10H,11H2,1H3,(H,20,24)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,7,9,6,10,21,25,22,24,11,16,8,20,5,23,14,18,3,26,17,12,13,15,19,4,2/E:(2,3)(4,5)(6,7)(8,9)/rA:26nCOCOCCCCCCCNNCOCNCOCCCCCCCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16ClN3O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6273 |
Area: | 618.636 |
Solvation: | -4.8386 |
Coulombic: | -61.0998 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 373.79 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.72 |
LogP (Chemaxon): | 2.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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