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Chemical ID: 7369434
Chemical ID:
7369434
Name [?]:
(3-acetamidophenyl)carbamoylmethyl 4-methylamino-3-nitro-benzoate
SMILES [?]:
CC(=O)Nc1cccc(c1)NC(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])NC
InChi [?]:
InChI=1/C18H18N4O6/c1-11(23)20-13-4-3-5-14(9-13)21-17(24)10-28-18(25)12-6-7-15(19-2)16(8-12)22(26)27/h3-9,19H,10H2,1-2H3,(H,20,23)(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,28,7,6,8,19,20,23,10,14,2,18,5,9,21,22,12,16,27,4,11,24,3,13,17,25,26,15/E:(26,27)/CRV:22.5/rA:28nCCONCCCCCCNCOCOCOCCCCCCN+OO-NC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;d24;s24;s21;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N4O6 |
All Atoms: | 46 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.3302 |
Area: | 625.148 |
Solvation: | -10.2985 |
Coulombic: | -81.591 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 386.359 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 10 |
XLogP: | 2.01 |
LogP (Chemaxon): | 2.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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