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Chemical ID: 6578594
Chemical ID:
6578594
Name [?]:
(4-morpholinophenyl)carbamoylmethyl 4-(3-methyl-1-piperidyl)-3-nitro-benzoate
SMILES [?]:
CC1CCCN(C1)c2ccc(cc2[N+](=O)[O-])C(=O)OCC(=O)Nc3ccc(cc3)N4CCOCC4
InChi [?]:
InChI=1/C25H30N4O6/c1-18-3-2-10-28(16-18)22-9-4-19(15-23(22)29(32)33)25(31)35-17-24(30)26-20-5-7-21(8-6-20)27-11-13-34-14-12-27/h4-9,15,18H,2-3,10-14,16-17H2,1H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,4,3,10,25,29,26,28,9,5,31,35,32,34,12,7,20,2,11,24,27,8,13,21,17,23,30,6,14,22,18,15,16,33,19/E:(5,6)(7,8)(11,12)(13,14)(32,33)/CRV:29.5/rA:35cCCCCCNCCCCCCCN+OO-COOCCONCCCCCCNCCOCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;d17;s17;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30N4O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.9484 |
Area: | 729.244 |
Solvation: | -12.2827 |
Coulombic: | -70.1748 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 482.529 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 3.64 |
LogP (Chemaxon): | 3.94 |
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
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