ChemDB: Chemical Search
Download
Chemical ID: 4129618
Chemical ID:
4129618
Name [?]:
[1-[2-(4-nitrophenoxy)propanoylaminoiminomethyl]-2-naphthyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(C)Oc4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C28H23N3O6/c1-18-7-9-21(10-8-18)28(33)37-26-16-11-20-5-3-4-6-24(20)25(26)17-29-30-27(32)19(2)36-23-14-12-22(13-15-23)31(34)35/h3-17,19H,1-2H3,(H,30,32)
InChi Info:
AuxInfo=1/1/N:1,27,16,17,15,18,3,7,4,6,13,31,33,30,34,12,21,2,26,14,5,32,29,19,20,11,24,8,22,23,35,25,9,36,37,28,10/E:(7,8)(9,10)(12,13)(14,15)(34,35)/CRV:31.5/rA:37cCCCCCCCCOOCCCCCCCCCCCNNCOCCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s20;w21;s22;s23;d24;s24;s26;s26;s28;s29;d30;s31;d32;d29s33;s32;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H23N3O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.35418 |
Area: | 721.945 |
Solvation: | -10.6944 |
Coulombic: | -59.3795 |
Bond Count [?]
All: | 40 |
Single: | 25 |
Double: | 15 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 497.499 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 7.18 |
LogP (Chemaxon): | 6.21 |
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 |
---|