Chemical ID: 6595090

CCNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)N(CCC#N)c2ccccc2
Chemical ID:
6595090
Name [?]:
(2-cyanoethyl-phenyl-carbamoyl)methyl 4-ethylamino-3-nitro-benzoate
SMILES [?]:
CCNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)N(CCC#N)c2ccccc2
InChi [?]:
InChI=1/C20H20N4O5/c1-2-22-17-10-9-15(13-18(17)24(27)28)20(26)29-14-19(25)23(12-6-11-21)16-7-4-3-5-8-16/h3-5,7-10,13,22H,2,6,12,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,27,26,28,21,25,29,6,5,22,20,8,16,7,24,4,9,17,13,23,3,19,10,18,14,11,12,15/E:(4,5)(7,8)(27,28)/CRV:24.5/rA:29nCCNCCCCCCN+OO-COOCCONCCCNCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s10;s7;d13;s13;s15;s16;d17;s17;s19;s20;s21;t22;s19;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20N4O5
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:6.78895
Area:663.488
Solvation:-9.79825
Coulombic:-61.7136
Bond Count [?]
All:30
Single:20
Double:9
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:396.397
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:2.97
LogP (Chemaxon):3.03

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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