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Chemical ID: 5428389
Chemical ID:
5428389
Name [?]:
cycloheptylcarbamoylmethyl 3-nitro-4-(1-piperidyl)benzoate
SMILES [?]:
c1cc(c(cc1C(=O)OCC(=O)NC2CCCCCC2)[N+](=O)[O-])N3CCCCC3
InChi [?]:
InChI=1/C21H29N3O5/c25-20(22-17-8-4-1-2-5-9-17)15-29-21(26)16-10-11-18(19(14-16)24(27)28)23-12-6-3-7-13-23/h10-11,14,17H,1-9,12-13,15H2,(H,22,25)
InChi Info:
AuxInfo=1/1/N:17,18,27,16,19,26,28,15,20,1,2,25,29,5,10,6,14,3,4,11,7,13,24,21,12,8,22,23,9/E:(1,2)(4,5)(6,7)(8,9)(12,13)(27,28)/CRV:24.5/rA:29nCCCCCCCOOCCONCCCCCCCN+OO-NCCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;s15;s16;s17;s18;s14s19;s4;d21;s21;s3;s24;s25;s26;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29N3O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.84898 |
Area: | 635.429 |
Solvation: | -10.0368 |
Coulombic: | -57.3577 |
Bond Count [?]
All: | 31 |
Single: | 25 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 403.472 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.37 |
LogP (Chemaxon): | 3.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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