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Chemical ID: 6646559
Chemical ID:
6646559
Name [?]:
[4-[[2-(4-bromophenoxy)acetyl]aminoiminomethyl]phenyl] naphthalene-1-carboxylate
SMILES [?]:
c1ccc2c(c1)cccc2C(=O)Oc3ccc(cc3)C=NNC(=O)COc4ccc(cc4)Br
InChi [?]:
InChI=1/C26H19BrN2O4/c27-20-10-14-21(15-11-20)32-17-25(30)29-28-16-18-8-12-22(13-9-18)33-26(31)24-7-3-5-19-4-1-2-6-23(19)24/h1-16H,17H2,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,8,6,7,3,9,16,18,29,31,15,19,28,32,20,25,17,5,30,27,14,4,10,23,11,33,21,22,24,12,26,13/E:(8,9)(10,11)(12,13)(14,15)/rA:33nCCCCCCCCCCCOOCCCCCCCNNCOCOCCCCCCBr/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H19BrN2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.376 |
Area: | 707.556 |
Solvation: | -6.31286 |
Coulombic: | -47.8365 |
Bond Count [?]
All: | 36 |
Single: | 22 |
Double: | 14 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 503.344 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.24 |
LogP (Chemaxon): | 6.04 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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