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Chemical ID: 5572344
Chemical ID:
5572344
Name [?]:
(4-cyanophenyl)carbamoylmethyl 4-azepan-1-yl-3-nitro-benzoate
SMILES [?]:
c1cc(ccc1C#N)NC(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCCCC3
InChi [?]:
InChI=1/C22H22N4O5/c23-14-16-5-8-18(9-6-16)24-21(27)15-31-22(28)17-7-10-19(20(13-17)26(29)30)25-11-3-1-2-4-12-25/h5-10,13H,1-4,11-12,15H2,(H,24,27)
InChi Info:
AuxInfo=1/1/N:28,29,27,30,1,5,17,2,4,18,26,31,21,7,12,6,16,3,19,20,10,14,8,9,25,22,11,15,23,24,13/E:(1,2)(3,4)(5,6)(8,9)(11,12)(29,30)/CRV:26.5/rA:31nCCCCCCCNNCOCOCOCCCCCCN+OO-NCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;d22;s22;s19;s25;s26;s27;s28;s29;s25s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N4O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.04443 |
Area: | 665.741 |
Solvation: | -10.5991 |
Coulombic: | -59.7488 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 422.434 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.62 |
LogP (Chemaxon): | 3.83 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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