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Chemical ID: 5501763
Chemical ID:
5501763
Name [?]:
cyclopropylcarbamoylmethyl 4-amino-3-nitro-benzoate
SMILES [?]:
c1cc(c(cc1C(=O)OCC(=O)NC2CC2)[N+](=O)[O-])N
InChi [?]:
InChI=1/C12H13N3O5/c13-9-4-1-7(5-10(9)15(18)19)12(17)20-6-11(16)14-8-2-3-8/h1,4-5,8H,2-3,6,13H2,(H,14,16)
InChi Info:
AuxInfo=1/1/N:1,15,16,2,5,10,6,14,3,4,11,7,20,13,17,12,8,18,19,9/E:(2,3)(18,19)/CRV:15.5/rA:20nCCCCCCCOOCCONCCCN+OO-N/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;s14s15;s4;d17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13N3O5 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.73323 |
Area: | 488.266 |
Solvation: | -8.47341 |
Coulombic: | -67.9612 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 279.249 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 1.27 |
LogP (Chemaxon): | 0.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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