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Chemical ID: 5929063

Cc1ccn2c(c1)nc(c2NC(C)(C)C)c3ccc(cc3)OC(=O)c4ccc(c(c4)[N+](=O)[O-])Cl

Chemical ID:

5929063

Name [?]:

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

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC(C)(C)C)c3ccc(cc3)OC(=O)c4ccc(c(c4)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C25H23ClN4O4/c1-15-11-12-29-21(13-15)27-22(23(29)28-25(2,3)4)16-5-8-18(9-6-16)34-24(31)17-7-10-19(26)20(14-17)30(32)33/h5-14,28H,1-4H3

InChi Info:

AuxInfo=1/0/N:1,13,14,15,17,21,26,18,20,27,3,4,7,30,2,16,25,19,28,29,6,9,10,23,12,34,8,11,5,31,24,32,33,22/E:(2,3,4)(5,6)(8,9)(32,33)/CRV:30.5/rA:34nCCCCNCCNCCNCCCCCCCCCCOCOCCCCCCN+OO-Cl/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s12;s12;s9;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;d31;s31;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃ClN₄O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.50379
Area:	696.517
Solvation:	-8.90913
Coulombic:	-53.6191

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	478.927
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.63
LogP (Chemaxon):	5.94

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value