Chemical ID: 7094540

c1cc2c(cc1CN3CCN(CC3)C(=N)N)OCO2
Chemical ID:
7094540
Name [?]:
4-(benzo[1,3]dioxol-5-ylmethyl)piperazine-1-carboxamidine
SMILES [?]:
c1cc2c(cc1CN3CCN(CC3)C(=N)N)OCO2
InChi [?]:
InChI=1/C13H18N4O2/c14-13(15)17-5-3-16(4-6-17)8-10-1-2-11-12(7-10)19-9-18-11/h1-2,7H,3-6,8-9H2,(H3,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,9,13,10,12,5,7,18,6,3,4,14,15,16,8,11,19,17/E:(3,4)(5,6)(14,15)/rA:19nCCCCCCCNCCNCCCNNOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s8s12;s11;w14;s14;s4;s17;s3s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H18N4O2
All Atoms:37
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:7.20838
Area:445.381
Solvation:-3.92615
Coulombic:-55.1183
Bond Count [?]
All:21
Single:17
Double:4
Rotors:3
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:262.308
H-Bond Donors:3
H-Bond Acceptors:6
XLogP:1.49
LogP (Chemaxon):1.24

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