Chemical ID: 5373973

CC(C)N(c1ccccc1)C(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])N
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

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Descriptor Annotations

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