Chemical ID: 4099548

CCOC(=O)N1CCN(CC1)c2nnc3nccn3n2
Chemical ID:
4099548
Name [?]:
ethyl 4-(2,3,5,6,9-pentazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl)piperazine-1-carboxylate
SMILES [?]:
CCOC(=O)N1CCN(CC1)c2nnc3nccn3n2
InChi [?]:
InChI=1/C11H15N7O2/c1-2-20-11(19)17-7-5-16(6-8-17)10-14-13-9-12-3-4-18(9)15-10/h3-4H,2,5-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,18,8,10,7,11,15,12,4,16,14,13,20,9,6,19,5,3/E:(5,6)(7,8)/rA:20nCCOCONCCNCCCNNCNCCNN/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;s12;d13;s14;d15;s16;d17;s15s18;d12s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H15N7O2
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:8.81085
Area:462.732
Solvation:-2.75745
Coulombic:-54.3431
Bond Count [?]
All:22
Single:17
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:277.283
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:0.94
LogP (Chemaxon):0.21

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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