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Chemical ID: 6174168
Chemical ID:
6174168
Name [?]:
[4-[[(2-chlorophenyl)carbamoylformyl]aminoiminomethyl]phenyl] benzoate
SMILES [?]:
c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)C(=O)Nc3ccccc3Cl
InChi [?]:
InChI=1/C22H16ClN3O4/c23-18-8-4-5-9-19(18)25-20(27)21(28)26-24-14-15-10-12-17(13-11-15)30-22(29)16-6-2-1-3-7-16/h1-14H,(H,25,27)(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,27,26,3,5,28,25,12,14,11,15,16,13,4,10,29,24,21,19,7,30,17,23,18,22,20,8,9/E:(2,3)(6,7)(10,11)(12,13)/rA:30nCCCCCCCOOCCCCCCCNNCOCONCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s19;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16ClN3O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8867 |
Area: | 657.503 |
Solvation: | -3.55085 |
Coulombic: | -66.6508 |
Bond Count [?]
All: | 32 |
Single: | 19 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 421.833 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 5.15 |
LogP (Chemaxon): | 4.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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