Chemical ID: 6444939

Cc1ccc(cc1Cl)c2ccc(o2)C=NNC(=N[N+](=O)[O-])N
Chemical ID:
6444939
Name [?]:
1-[[5-(3-chloro-4-methyl-phenyl)-2-furyl]methyleneamino]-2-nitro-guanidine
SMILES [?]:
Cc1ccc(cc1Cl)c2ccc(o2)C=NNC(=N[N+](=O)[O-])N
InChi [?]:
InChI=1/C13H12ClN5O3/c1-8-2-3-9(6-11(8)14)12-5-4-10(22-12)7-16-17-13(15)18-19(20)21/h2-7H,1H3,(H3,15,17,18)
InChi Info:
AuxInfo=1/1/N:1,3,4,11,10,6,14,2,5,12,7,9,17,8,22,15,16,18,19,20,21,13/E:(20,21)/CRV:19.5/rA:22nCCCCCCCClCCCCOCNNCNN+OO-N/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;d11;s9s12;s12;w14;s15;s16;w17;s18;d19;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H12ClN5O3
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:6.44554
Area:481.809
Solvation:-5.59968
Coulombic:-51.7465
Bond Count [?]
All:23
Single:15
Double:8
Rotors:5
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:321.719
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:4.49
LogP (Chemaxon):3.69

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue