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Chemical ID: 7094540
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
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Experimental Annotations
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Descriptor Annotations
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