Chemical ID: 5694750

CC(C)c1ccc(cc1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3
Chemical ID:
5694750
Name [?]:
N-(4-isopropylphenyl)-3-nitro-4-pyrrolidin-1-yl-benzamide
SMILES [?]:
CC(C)c1ccc(cc1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3
InChi [?]:
InChI=1/C20H23N3O3/c1-14(2)15-5-8-17(9-6-15)21-20(24)16-7-10-18(19(13-16)23(25)26)22-11-3-4-12-22/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,3,24,25,5,9,14,6,8,15,23,26,18,2,4,13,7,16,17,11,10,22,19,12,20,21/E:(1,2)(3,4)(5,6)(8,9)(11,12)(25,26)/CRV:23.5/rA:26nCCCCCCCCCNCOCCCCCCN+OO-NCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;d19;s19;s16;s22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H23N3O3
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:5.29256
Area:572.677
Solvation:-9.02436
Coulombic:-38.6097
Bond Count [?]
All:28
Single:20
Double:8
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:353.415
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.88
LogP (Chemaxon):4.84

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue