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Chemical ID: 7369434

CC(=O)Nc1cccc(c1)NC(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])NC

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value