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Chemical ID: 5858434

Cc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NN=Cc2ccc(c(c2)[N+](=O)[O-])OCc3ccccc3

Chemical ID:

5858434

Name [?]:

N-[1-[(4-benzyloxy-3-nitro-phenyl)methyleneaminocarbamoyl]-2-methyl-propyl]-4-methyl-benzamide

SMILES [?]:

Cc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NN=Cc2ccc(c(c2)[N+](=O)[O-])OCc3ccccc3

InChi [?]:

InChI=1/C27H28N4O5/c1-18(2)25(29-26(32)22-12-9-19(3)10-13-22)27(33)30-28-16-21-11-14-24(23(15-21)31(34)35)36-17-20-7-5-4-6-8-20/h4-16,18,25H,17H2,1-3H3,(H,29,32)(H,30,33)

InChi Info:

AuxInfo=1/1/N:13,14,1,34,33,35,32,36,3,7,21,4,6,22,25,19,30,12,2,31,20,5,24,23,11,8,15,18,10,17,26,9,16,27,28,29/E:(1,2)(5,6)(7,8)(9,10)(12,13)(34,35)/CRV:31.5/rA:36cCCCCCCCCONCCCCCONNCCCCCCCN+OO-OCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s12;s11;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;s23;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₄O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	6.12602
Area:	764.88
Solvation:	-12.996
Coulombic:	-59.8778

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	12
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	488.535
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	6.18
LogP (Chemaxon):	5.52

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value