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Chemical ID: 7423489
Chemical ID:
7423489
Name [?]:
methyl 3-(3,5-dichloro-2-methoxy-benzoyl)amino-4-(4-methylpiperazin-1-yl)-benzoate
SMILES [?]:
CN1CCN(CC1)c2ccc(cc2NC(=O)c3cc(cc(c3OC)Cl)Cl)C(=O)OC
InChi [?]:
InChI=1/C21H23Cl2N3O4/c1-25-6-8-26(9-7-25)18-5-4-13(21(28)30-3)10-17(18)24-20(27)15-11-14(22)12-16(23)19(15)29-2/h4-5,10-12H,6-9H2,1-3H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,24,30,10,9,3,7,4,6,12,18,20,11,19,17,21,13,8,22,15,27,26,25,14,2,5,16,28,23,29/E:(6,7)(8,9)/rA:30nCNCCNCCCCCCCCNCOCCCCCCOCClClCOOC/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s23;s21;s19;s11;d27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23Cl2N3O4 |
All Atoms: | 53 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5404 |
Area: | 666.284 |
Solvation: | -5.11671 |
Coulombic: | -58.8344 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 452.331 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.94 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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