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Chemical ID: 7334996
Chemical ID:
7334996
Name [?]:
(2-cyanoethyl-phenyl-carbamoyl)methyl 4-azepan-1-yl-3-nitro-benzoate
SMILES [?]:
c1ccc(cc1)N(CCC#N)C(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCCCC3
InChi [?]:
InChI=1/C24H26N4O5/c25-13-8-16-27(20-9-4-3-5-10-20)23(29)18-33-24(30)19-11-12-21(22(17-19)28(31)32)26-14-6-1-2-7-15-26/h3-5,9-12,17H,1-2,6-8,14-16,18H2
InChi Info:
AuxInfo=1/0/N:30,31,1,2,6,29,32,9,3,5,19,20,10,28,33,8,23,14,18,4,21,22,12,16,11,27,7,24,13,17,25,26,15/E:(1,2)(4,5)(6,7)(9,10)(14,15)(31,32)/CRV:28.5/rA:33nCCCCCCNCCCNCOCOCOCCCCCCN+OO-NCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;t10;s7;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;d24;s24;s21;s27;s28;s29;s30;s31;s27s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26N4O5 |
All Atoms: | 59 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.45554 |
Area: | 709.718 |
Solvation: | -11.2874 |
Coulombic: | -54.1896 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 450.487 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 3.69 |
LogP (Chemaxon): | 3.84 |
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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