ChemDB: Chemical Search
Download
Chemical ID: 7277983
Chemical ID:
7277983
Name [?]:
4-[(4-chlorophenyl)methylamino]-3-nitro-benzonitrile
SMILES [?]:
c1cc(ccc1CNc2ccc(cc2[N+](=O)[O-])C#N)Cl
InChi [?]:
InChI=1/C14H10ClN3O2/c15-12-4-1-10(2-5-12)9-17-13-6-3-11(8-16)7-14(13)18(19)20/h1-7,17H,9H2
InChi Info:
AuxInfo=1/0/N:1,5,11,2,4,10,13,18,7,6,12,3,9,14,20,19,8,15,16,17/E:(1,2)(4,5)(19,20)/CRV:18.5/rA:20nCCCCCCCNCCCCCCN+OO-CNCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;s15;s12;t18;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10ClN3O2 |
All Atoms: | 30 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.79475 |
Area: | 494.362 |
Solvation: | -7.56429 |
Coulombic: | -28.1732 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 287.701 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.14 |
LogP (Chemaxon): | 4.33 |
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 |
---|