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Chemical ID: 6647308
Chemical ID:
6647308
Name [?]:
[1-[2-(4-chlorophenoxy)propanoylaminoiminomethyl]-2-naphthyl] benzoate
SMILES [?]:
CC(C(=O)NN=Cc1c2ccccc2ccc1OC(=O)c3ccccc3)Oc4ccc(cc4)Cl
InChi [?]:
InChI=1/C27H21ClN2O4/c1-18(33-22-14-12-21(28)13-15-22)26(31)30-29-17-24-23-10-6-5-7-19(23)11-16-25(24)34-27(32)20-8-3-2-4-9-20/h2-18H,1H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,12,11,13,22,26,10,15,30,32,29,33,16,7,2,14,21,31,28,9,8,17,3,19,34,6,5,4,20,27,18/E:(3,4)(8,9)(12,13)(14,15)/rA:34cCCCONNCCCCCCCCCCCOCOCCCCCCOCCCCCCCl/rB:s1;s2;d3;s3;s5;w6;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;d8s16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s2;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H21ClN2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6972 |
Area: | 694.011 |
Solvation: | -5.65308 |
Coulombic: | -49.342 |
Bond Count [?]
All: | 37 |
Single: | 23 |
Double: | 14 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 472.919 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.59 |
LogP (Chemaxon): | 6.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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