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Chemical ID: 6621605
Chemical ID:
6621605
Name [?]:
[4-(1-naphthylcarbonylaminoiminomethyl)phenyl] 2-chlorobenzoate
SMILES [?]:
c1ccc2c(c1)cccc2C(=O)NN=Cc3ccc(cc3)OC(=O)c4ccccc4Cl
InChi [?]:
InChI=1/C25H17ClN2O3/c26-23-11-4-3-9-22(23)25(30)31-19-14-12-17(13-15-19)16-27-28-24(29)21-10-5-7-18-6-1-2-8-20(18)21/h1-16H,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,27,28,8,6,7,3,26,9,29,17,21,18,20,15,16,5,19,4,10,25,30,11,23,31,14,13,12,24,22/E:(12,13)(14,15)/rA:31nCCCCCCCCCCCONNCCCCCCCOCOCCCCCCCl/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H17ClN2O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1273 |
Area: | 646.813 |
Solvation: | -4.04305 |
Coulombic: | -42.5984 |
Bond Count [?]
All: | 34 |
Single: | 20 |
Double: | 14 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 428.867 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.38 |
LogP (Chemaxon): | 5.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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