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Chemical ID: 6118652
Chemical ID:
6118652
Name [?]:
4-chloro-N-[4-(3-methoxyphenyl)aminoimino-2-methyl-5-oxo-pyrazolidin-3-ylidene]-benzamide
SMILES [?]:
CN1C(=NC(=O)c2ccc(cc2)Cl)C(=NNc3cccc(c3)OC)C(=O)N1
InChi [?]:
InChI=1/C18H16ClN5O3/c1-24-16(20-17(25)11-6-8-12(19)9-7-11)15(18(26)23-24)22-21-13-4-3-5-14(10-13)27-2/h3-10,21H,1-2H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,24,19,18,20,8,12,9,11,22,7,10,17,21,14,3,5,25,13,4,16,15,27,2,6,26,23/E:(6,7)(8,9)/rA:27nCNCNCOCCCCCCClCNNCCCCCCOCCON/rB:s1;s2;w3;s4;d5;s5;s7;d8;s9;d10;d7s11;s10;s3;w14;s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s14;d25;s2s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16ClN5O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8133 |
Area: | 599.235 |
Solvation: | -4.16756 |
Coulombic: | -58.8538 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 385.804 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.29 |
LogP (Chemaxon): | 3.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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