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Chemical ID: 6646767
Chemical ID:
6646767
Name [?]:
[4-[[(3-chloro-2-methyl-phenyl)carbamoylformyl]aminoiminomethyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)C(=O)Nc3cccc(c3C)Cl
InChi [?]:
InChI=1/C24H20ClN3O4/c1-15-6-10-18(11-7-15)24(31)32-19-12-8-17(9-13-19)14-26-28-23(30)22(29)27-21-5-3-4-20(25)16(21)2/h3-14H,1-2H3,(H,27,29)(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,31,27,28,26,3,7,13,15,4,6,12,16,17,2,30,14,5,11,29,25,22,20,8,32,18,24,19,23,21,9,10/E:(6,7)(8,9)(10,11)(12,13)/rA:32nCCCCCCCCOOCCCCCCCNNCOCONCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s20;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20ClN3O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0605 |
Area: | 703.095 |
Solvation: | -3.51684 |
Coulombic: | -65.9781 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 449.886 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 5.81 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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