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Chemical ID: 7367597
Chemical ID:
7367597
Name [?]:
allylcarbamoylcarbamoylmethyl 4-methylamino-3-nitro-benzoate
SMILES [?]:
CNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)NC(=O)NCC=C
InChi [?]:
InChI=1/C14H16N4O6/c1-3-6-16-14(21)17-12(19)8-24-13(20)9-4-5-10(15-2)11(7-9)18(22)23/h3-5,7,15H,1,6,8H2,2H3,(H2,16,17,19,21)
InChi Info:
AuxInfo=1/1/N:24,1,23,5,4,22,7,15,6,3,8,16,12,19,2,21,18,9,17,13,20,10,11,14/E:(22,23)/CRV:18.5/rA:24nCNCCCCCCN+OO-COOCCONCONCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;d12;s12;s14;s15;d16;s16;s18;d19;s19;s21;s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N4O6 |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.95987 |
Area: | 571.88 |
Solvation: | -10.3371 |
Coulombic: | -85.3631 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 336.3 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 10 |
XLogP: | 1.89 |
LogP (Chemaxon): | 1.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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