ChemDB: Chemical Search
Download
Chemical ID: 4136547
Chemical ID:
4136547
Name [?]:
[2-[[2-(1-naphthyl)acetyl]aminoiminomethyl]phenyl] 4-chlorobenzoate
SMILES [?]:
c1ccc2c(c1)cccc2CC(=O)NN=Cc3ccccc3OC(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C26H19ClN2O3/c27-22-14-12-19(13-15-22)26(31)32-24-11-4-2-7-21(24)17-28-29-25(30)16-20-9-5-8-18-6-1-3-10-23(18)20/h1-15,17H,16H2,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,19,2,20,8,6,18,7,9,3,21,27,31,28,30,11,16,5,26,10,17,29,4,22,12,24,32,15,14,13,25,23/E:(12,13)(14,15)/rA:32nCCCCCCCCCCCCONNCCCCCCCOCOCCCCCCCl/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H19ClN2O3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6066 |
Area: | 682.009 |
Solvation: | -4.4436 |
Coulombic: | -41.4569 |
Bond Count [?]
All: | 35 |
Single: | 21 |
Double: | 14 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 442.893 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.2 |
LogP (Chemaxon): | 6.11 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|