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Chemical ID: 5930249

Cc1ccc(cc1[N+](=O)[O-])C(=O)Oc2ccc(cc2OC)c3c(n4ccccc4n3)NC5CCCCC5

Chemical ID:

5930249

Name [?]:

[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)-2-methoxy-phenyl] 4-methyl-3-nitro-benzoate

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C(=O)Oc2ccc(cc2OC)c3c(n4ccccc4n3)NC5CCCCC5

InChi [?]:

InChI=1/C28H28N4O5/c1-18-11-12-20(16-22(18)32(34)35)28(33)37-23-14-13-19(17-24(23)36-2)26-27(29-21-8-4-3-5-9-21)31-15-7-6-10-25(31)30-26/h6-7,10-17,21,29H,3-5,8-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,35,34,36,27,26,33,37,28,3,4,16,15,25,6,18,2,17,5,32,7,14,19,29,22,23,11,31,30,24,8,12,9,10,20,13/E:(4,5)(8,9)(34,35)/CRV:32.5/rA:37nCCCCCCCN+OO-COOCCCCCCOCCCNCCCCCNNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;d22;s23;s24;d25;s26;d27;s24s28;s22d29;s23;s31;s32;s33;s34;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₈N₄O₅
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	9.16319
Area:	740.353
Solvation:	-9.34563
Coulombic:	-63.4502

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	500.546
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.05
LogP (Chemaxon):	5.92

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