Chemical ID: 7334996

c1ccc(cc1)N(CCC#N)C(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCCCC3
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

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Experimental Annotations

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Descriptor Annotations

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