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Chemical ID: 5694750
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
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Experimental Annotations
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Descriptor Annotations
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