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Chemical ID: 5793180
Chemical ID:
5793180
Name [?]:
[4-[[2-(m-tolylamino)acetyl]aminoiminomethyl]phenyl] 2-chlorobenzoate
SMILES [?]:
Cc1cccc(c1)NCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3Cl
InChi [?]:
InChI=1/C23H20ClN3O3/c1-16-5-4-6-18(13-16)25-15-22(28)27-26-14-17-9-11-19(12-10-17)30-23(29)20-7-2-3-8-21(20)24/h2-14,25H,15H2,1H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,26,27,4,3,5,25,28,16,20,17,19,7,14,9,2,15,6,18,24,29,10,22,30,8,13,12,11,23,21/E:(9,10)(11,12)/rA:30nCCCCCCCNCCONNCCCCCCCOCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20ClN3O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9995 |
Area: | 674.5 |
Solvation: | -4.86297 |
Coulombic: | -51.5339 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 421.876 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.97 |
LogP (Chemaxon): | 5.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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