ChemDB: Chemical Search
Download
Chemical ID: 7965956
Chemical ID:
7965956
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c(no2)c3cc4c(nc3)-c5ccccc5OC4
InChi [?]:
InChI=1/C19H12N2O2/c1-3-7-16-14(5-1)18-13(11-22-16)9-12(10-20-18)19-15-6-2-4-8-17(15)23-21-19/h1-10H,11H2
InChi Info:
AuxInfo=1/0/N:18,1,19,2,17,6,20,3,11,15,23,10,12,16,5,21,4,13,7,14,8,22,9/rA:23nCCCCCCCNOCCCCNCCCCCCCOC/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s7;s10;d11;s12;d13;d10s14;s13;s16;d17;s18;d19;d16s20;s21;s12s22;/rC:-.0165,1.3626,.0095;1.1697,2.0825,.0021;2.3844,1.4319,-.0135;2.4237,.0423,-.0214;1.2215,-.681,-.0133;.0021,-.0041,.002;1.5934,-2.1056,-.0251;2.8986,-2.1634,-.0387;3.4311,-.8541,-.0366;.6619,-3.2579,-.0218;.9834,-4.4305,-.7215;.0851,-5.4683,-.6848;-1.1056,-5.3231,.0424;-1.3801,-4.2065,.6888;-.54,-3.1895,.6815;-2.01,-6.4968,.0316;-3.3493,-6.3863,.3777;-4.1601,-7.5042,.3363;-3.6352,-8.7253,-.0507;-2.302,-8.8439,-.3894;-1.4684,-7.7341,-.3447;-.1548,-7.8656,-.6308;.321,-6.7697,-1.3983;
Chemical Details
Atom Count
Formula: | C5H13NO |
All Atoms: | 35 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.61069 |
Area: | 476.616 |
Solvation: | -3.30472 |
Coulombic: | -19.6091 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 300.311 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.34 |
LogP (Chemaxon): | 4.28 |
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 |
---|