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Chemical ID: 5373973
Chemical ID:
5373973
Name [?]:
(isopropyl-phenyl-carbamoyl)methyl 4-amino-3-nitro-benzoate
SMILES [?]:
CC(C)N(c1ccccc1)C(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])N
InChi [?]:
InChI=1/C18H19N3O5/c1-12(2)20(14-6-4-3-5-7-14)17(22)11-26-18(23)13-8-9-15(19)16(10-13)21(24)25/h3-10,12H,11,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,8,7,9,6,10,18,19,22,13,2,17,5,20,21,11,15,26,4,23,12,16,24,25,14/E:(1,2)(4,5)(6,7)(24,25)/CRV:21.5/rA:26nCCCNCCCCCCCOCOCOCCCCCCN+OO-N/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s4;d11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3O5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.76549 |
Area: | 572.093 |
Solvation: | -8.53683 |
Coulombic: | -65.054 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 357.361 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.32 |
LogP (Chemaxon): | 3.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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