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Chemical ID: 5544669
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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