Chemical ID: 5544669

CCNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)NC(=O)NCC(C)C
Chemical ID:
5544669
Name [?]:
isobutylcarbamoylcarbamoylmethyl 4-ethylamino-3-nitro-benzoate
SMILES [?]:
CCNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)NC(=O)NCC(C)C
InChi [?]:
InChI=1/C16H22N4O6/c1-4-17-12-6-5-11(7-13(12)20(24)25)15(22)26-9-14(21)19-16(23)18-8-10(2)3/h5-7,10,17H,4,8-9H2,1-3H3,(H2,18,19,21,23)
InChi Info:
AuxInfo=1/1/N:1,25,26,2,6,5,8,23,16,24,7,4,9,17,13,20,3,22,19,10,18,14,21,11,12,15/E:(2,3)(24,25)/CRV:20.5/rA:26nCCNCCCCCCN+OO-COOCCONCONCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s10;s7;d13;s13;s15;s16;d17;s17;s19;d20;s20;s22;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H22N4O6
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:5.2542
Area:621.34
Solvation:-10.2793
Coulombic:-84.7003
Bond Count [?]
All:26
Single:19
Double:7
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:366.369
H-Bond Donors:3
H-Bond Acceptors:10
XLogP:2.78
LogP (Chemaxon):1.98

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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