ChemDB: Chemical Search
Download
Chemical ID: 6631194
Chemical ID:
6631194
Name [?]:
[4-[[2-(1-naphthyl)acetyl]aminoiminomethyl]phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)Cc3cccc4c3cccc4
InChi [?]:
InChI=1/C29H26N2O4/c1-2-18-34-25-16-12-23(13-17-25)29(33)35-26-14-10-21(11-15-26)20-30-31-28(32)19-24-8-5-7-22-6-3-4-9-27(22)24/h3-17,20H,2,18-19H2,1H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,2,34,33,28,35,29,27,32,16,18,7,9,15,19,6,10,3,25,20,17,30,8,26,5,14,31,23,11,21,22,24,12,4,13/E:(10,11)(12,13)(14,15)(16,17)/rA:35nCCCOCCCCCCCOOCCCCCCCNNCOCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s31;d32;s33;s30d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H26N2O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6022 |
Area: | 749.599 |
Solvation: | -6.13781 |
Coulombic: | -47.3294 |
Bond Count [?]
All: | 38 |
Single: | 24 |
Double: | 14 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 466.528 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.27 |
LogP (Chemaxon): | 6.15 |
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 |
---|